1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C16H17F9N2O — CID 71672954

IUPAC1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)CC(NC(=O)Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F9N2O/c1-12(2,3)8-13(15(20,21)22,16(23,24)25)27-11(28)26-10-6-4-5-9(7-10)14(17,18)19/h4-7H,8H2,1-3H3,(H2,26,27,28)
InChIKeyVMMHAPHSMSIMJQ-UHFFFAOYSA-N
MW424.31 g/mol
LogP6.13
Rot. Bonds3

About 1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71672954) has the molecular formula C16H17F9N2O and a molecular weight of 424.31 g/mol. Its IUPAC name is 1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID71672954
Molecular FormulaC16H17F9N2O
Molecular Weight424.31 g/mol
Exact Mass424.12
IUPAC Name1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)CC(NC(=O)Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F9N2O/c1-12(2,3)8-13(15(20,21)22,16(23,24)25)27-11(28)26-10-6-4-5-9(7-10)14(17,18)19/h4-7H,8H2,1-3H3,(H2,26,27,28)
InChIKeyVMMHAPHSMSIMJQ-UHFFFAOYSA-N
XLogP6.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.31
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61315924
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652248
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 10542294
2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 71371552
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 71672954) is 1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)CC(NC(=O)Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VMMHAPHSMSIMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F9N2O/c1-12(2,3)8-13(15(20,21)22,16(23,24)25)27-11(28)26-10-6-4-5-9(7-10)14(17,18)19/h4-7H,8H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 424.31 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71672954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).