methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate

C12H19F3O2 — CID 53374804

IUPACmethyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate
SMILESCOC(=O)C(C1CCCCC1)C(C)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-8(12(13,14)15)10(11(16)17-2)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3
InChIKeyYQIOIYWEOHZGCA-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.55
Rot. Bonds3

About methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate

methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate (PubChem CID 53374804) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate
PubChem CID53374804
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Namemethyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate
SMILESCOC(=O)C(C1CCCCC1)C(C)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-8(12(13,14)15)10(11(16)17-2)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3
InChIKeyYQIOIYWEOHZGCA-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2-cyclohexylpropionate
CID 160641
Methyl 3-methylcyclohexanecarboxylate
CID 21259590
Methyl 6-methyloctanoate
CID 523245
Cyclohexanecarboxylic acid, 3-methyl-, methyl ester, (1R,3S)-rel-
CID 91799283
Cyclohexanecarboxylic acid, 3-methyl-, methyl ester, (1R,3R)-rel-
CID 121232827
Cyclohexaneacetic acid, methyl ester
CID 139743
Methyl 2-ethylheptanoate
CID 522757
Methyl 3-methyloctanoate
CID 523243
Methyl 10-methyldodecanoate
CID 521323
Ethyl-4,4-difluorocyclohexane carboxylate
CID 2779138
Ethyl 3-cyclohexylbutanoate
CID 11041742
Methyl 2,4,8-trimethylundecanoate
CID 560442

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate?
The IUPAC name of methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate (CID 53374804) is methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate.
What is the SMILES notation for methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate?
The canonical SMILES for methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate is COC(=O)C(C1CCCCC1)C(C)C(F)(F)F.
What is the InChIKey of methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate?
The InChIKey is YQIOIYWEOHZGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-8(12(13,14)15)10(11(16)17-2)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3.
What are the key properties of methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate?
methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate has a molecular weight of 252.28 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate is sourced from PubChem (CID 53374804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).