2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid

C67H114F22N4O12S — CID 157204304

IUPAC2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)C(F)(F)F.CC(C)CC(CCC(=O)O)C(F)(F)F.CC(C)CC(F)(F)C(N)=O.CC(C)CCC(F)(F)C(=O)O.CC(C)OC(=O)C(F)(F)C(C)C(C)C.CC(C)[C@H](CC(F)(F)F)C(=O)O.CC(C)c1nnc(C(F)(F)F)s1.CNC(=O)C(F)(F)C(C)C(C)C.COC(=O)C(F)(F)C(C)C(C)C
InChIInChI=1S/C10H18F2O2.C9H15F3O2.C8H15F2NO.C8H14F2O2.C7H11F3O2.C7H12F2O2.C6H7F3N2S.C6H11F3.C6H11F2NO/c1-6(2)8(5)10(11,12)9(13)14-7(3)4;1-6(2)5-7(9(10,11)12)3-4-8(13)14;1-5(2)6(3)8(9,10)7(12)11-4;1-5(2)6(3)8(9,10)7(11)12-4;1-4(2)5(6(11)12)3-7(8,9)10;1-5(2)3-4-7(8,9)6(10)11;1-3(2)4-10-11-5(12-4)6(7,8)9;1-4(2)5(3)6(7,8)9;1-4(2)3-6(7,8)5(9)10/h6-8H,1-5H3;6-7H,3-5H2,1-2H3,(H,13,14);5-6H,1-4H3,(H,11,12);5-6H,1-4H3;4-5H,3H2,1-2H3,(H,11,12);5H,3-4H2,1-2H3,(H,10,11);3H,1-2H3;4-5H,1-3H3;4H,3H2,1-2H3,(H2,9,10)/t;;;;5-;;;;/m....0..../s1
InChIKeyARDZVWMZGRLLNT-QXRRLJOESA-N
MW1617.69 g/mol
LogP20.80
Rot. Bonds27

About 2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid

2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid (PubChem CID 157204304) has the molecular formula C67H114F22N4O12S and a molecular weight of 1617.69 g/mol. Its IUPAC name is 2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid
PubChem CID157204304
Molecular FormulaC67H114F22N4O12S
Molecular Weight1617.69 g/mol
Exact Mass1616.78
IUPAC Name2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)C(F)(F)F.CC(C)CC(CCC(=O)O)C(F)(F)F.CC(C)CC(F)(F)C(N)=O.CC(C)CCC(F)(F)C(=O)O.CC(C)OC(=O)C(F)(F)C(C)C(C)C.CC(C)[C@H](CC(F)(F)F)C(=O)O.CC(C)c1nnc(C(F)(F)F)s1.CNC(=O)C(F)(F)C(C)C(C)C.COC(=O)C(F)(F)C(C)C(C)C
InChIInChI=1S/C10H18F2O2.C9H15F3O2.C8H15F2NO.C8H14F2O2.C7H11F3O2.C7H12F2O2.C6H7F3N2S.C6H11F3.C6H11F2NO/c1-6(2)8(5)10(11,12)9(13)14-7(3)4;1-6(2)5-7(9(10,11)12)3-4-8(13)14;1-5(2)6(3)8(9,10)7(12)11-4;1-5(2)6(3)8(9,10)7(11)12-4;1-4(2)5(6(11)12)3-7(8,9)10;1-5(2)3-4-7(8,9)6(10)11;1-3(2)4-10-11-5(12-4)6(7,8)9;1-4(2)5(3)6(7,8)9;1-4(2)3-6(7,8)5(9)10/h6-8H,1-5H3;6-7H,3-5H2,1-2H3,(H,13,14);5-6H,1-4H3,(H,11,12);5-6H,1-4H3;4-5H,3H2,1-2H3,(H,11,12);5H,3-4H2,1-2H3,(H,10,11);3H,1-2H3;4-5H,1-3H3;4H,3H2,1-2H3,(H2,9,10)/t;;;;5-;;;;/m....0..../s1
InChIKeyARDZVWMZGRLLNT-QXRRLJOESA-N
XLogP20.80
TPSA262.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.69
LogP ≤ 520.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid?
The IUPAC name of 2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid (CID 157204304) is 2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid is CC(C)C(C)C(F)(F)F.CC(C)CC(CCC(=O)O)C(F)(F)F.CC(C)CC(F)(F)C(N)=O.CC(C)CCC(F)(F)C(=O)O.CC(C)OC(=O)C(F)(F)C(C)C(C)C.CC(C)[C@H](CC(F)(F)F)C(=O)O.CC(C)c1nnc(C(F)(F)F)s1.CNC(=O)C(F)(F)C(C)C(C)C.COC(=O)C(F)(F)C(C)C(C)C.
What is the InChIKey of 2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid?
The InChIKey is ARDZVWMZGRLLNT-QXRRLJOESA-N. The full InChI is InChI=1S/C10H18F2O2.C9H15F3O2.C8H15F2NO.C8H14F2O2.C7H11F3O2.C7H12F2O2.C6H7F3N2S.C6H11F3.C6H11F2NO/c1-6(2)8(5)10(11,12)9(13)14-7(3)4;1-6(2)5-7(9(10,11)12)3-4-8(13)14;1-5(2)6(3)8(9,10)7(12)11-4;1-5(2)6(3)8(9,10)7(11)12-4;1-4(2)5(6(11)12)3-7(8,9)10;1-5(2)3-4-7(8,9)6(10)11;1-3(2)4-10-11-5(12-4)6(7,8)9;1-4(2)5(3)6(7,8)9;1-4(2)3-6(7,8)5(9)10/h6-8H,1-5H3;6-7H,3-5H2,1-2H3,(H,13,14);5-6H,1-4H3,(H,11,12);5-6H,1-4H3;4-5H,3H2,1-2H3,(H,11,12);5H,3-4H2,1-2H3,(H,10,11);3H,1-2H3;4-5H,1-3H3;4H,3H2,1-2H3,(H2,9,10)/t;;;;5-;;;;/m....0..../s1.
What are the key properties of 2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid?
2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid has a molecular weight of 1617.69 g/mol, XLogP of 20.80, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-methylhexanoic acid;2,2-difluoro-4-methylpentanamide;2,2-difluoro-N,3,4-trimethylpentanamide;methyl 2,2-difluoro-3,4-dimethylpentanoate;6-methyl-4-(trifluoromethyl)heptanoic acid;propan-2-yl 2,2-difluoro-3,4-dimethylpentanoate;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole;1,1,1-trifluoro-2,3-dimethylbutane;(2S)-4,4,4-trifluoro-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 157204304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).