fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene

C40H56F10O6 — CID 162166735

IUPACfluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
SMILESCC(=O)OCC(C)C.CC(C)COC(=O)C1CCC(C(F)(F)F)CC1.CC(C)COC(=O)CCc1ccc(C(F)(F)F)cc1.CF.FC(F)(F)c1ccccc1
InChIInChI=1S/C14H17F3O2.C12H19F3O2.C7H5F3.C6H12O2.CH3F/c1-10(2)9-19-13(18)8-5-11-3-6-12(7-4-11)14(15,16)17;1-8(2)7-17-11(16)9-3-5-10(6-4-9)12(13,14)15;8-7(9,10)6-4-2-1-3-5-6;1-5(2)4-8-6(3)7;1-2/h3-4,6-7,10H,5,8-9H2,1-2H3;8-10H,3-7H2,1-2H3;1-5H;5H,4H2,1-3H3;1H3
InChIKeyZNFQUUFATUQQGP-UHFFFAOYSA-N
MW822.86 g/mol
LogP11.89
Rot. Bonds10

About fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene

fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene (PubChem CID 162166735) has the molecular formula C40H56F10O6 and a molecular weight of 822.86 g/mol. Its IUPAC name is fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene.

Molecular Properties

Compound Namefluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
PubChem CID162166735
Molecular FormulaC40H56F10O6
Molecular Weight822.86 g/mol
Exact Mass822.39
IUPAC Namefluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
SMILESCC(=O)OCC(C)C.CC(C)COC(=O)C1CCC(C(F)(F)F)CC1.CC(C)COC(=O)CCc1ccc(C(F)(F)F)cc1.CF.FC(F)(F)c1ccccc1
InChIInChI=1S/C14H17F3O2.C12H19F3O2.C7H5F3.C6H12O2.CH3F/c1-10(2)9-19-13(18)8-5-11-3-6-12(7-4-11)14(15,16)17;1-8(2)7-17-11(16)9-3-5-10(6-4-9)12(13,14)15;8-7(9,10)6-4-2-1-3-5-6;1-5(2)4-8-6(3)7;1-2/h3-4,6-7,10H,5,8-9H2,1-2H3;8-10H,3-7H2,1-2H3;1-5H;5H,4H2,1-3H3;1H3
InChIKeyZNFQUUFATUQQGP-UHFFFAOYSA-N
XLogP11.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.86
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
CID 159419991
1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene)
CID 158987697
2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 134192365
2-methylpropyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 91728658
ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
CID 122476650
[(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate
CID 102381322
2-methylpropyl cyclopropanecarboxylate
CID 549520
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
N-(2-methylpropoxy)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 82721720
trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate
CID 10663053
[(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate
CID 11668558
[2-(3-phenylpropanoyloxy)phenyl] cyclopropanecarboxylate
CID 91695251

Frequently Asked Questions

What is the IUPAC name of fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene?
The IUPAC name of fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene (CID 162166735) is fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene.
What is the SMILES notation for fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene?
The canonical SMILES for fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene is CC(=O)OCC(C)C.CC(C)COC(=O)C1CCC(C(F)(F)F)CC1.CC(C)COC(=O)CCc1ccc(C(F)(F)F)cc1.CF.FC(F)(F)c1ccccc1.
What is the InChIKey of fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene?
The InChIKey is ZNFQUUFATUQQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2.C12H19F3O2.C7H5F3.C6H12O2.CH3F/c1-10(2)9-19-13(18)8-5-11-3-6-12(7-4-11)14(15,16)17;1-8(2)7-17-11(16)9-3-5-10(6-4-9)12(13,14)15;8-7(9,10)6-4-2-1-3-5-6;1-5(2)4-8-6(3)7;1-2/h3-4,6-7,10H,5,8-9H2,1-2H3;8-10H,3-7H2,1-2H3;1-5H;5H,4H2,1-3H3;1H3.
What are the key properties of fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene?
fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene has a molecular weight of 822.86 g/mol, XLogP of 11.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene is sourced from PubChem (CID 162166735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).