2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate

C12H19F3O2 — CID 134192365

IUPAC2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCC(C)COC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3O2/c1-8(2)7-17-11(16)9-3-5-10(6-4-9)12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyVAQBOWPWAWAAHH-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.55
Rot. Bonds3

About 2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate

2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 134192365) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID134192365
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCC(C)COC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3O2/c1-8(2)7-17-11(16)9-3-5-10(6-4-9)12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyVAQBOWPWAWAAHH-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

2-methylpropyl cyclopropanecarboxylate
CID 549520
N-(2-methylpropoxy)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 82721720
2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 134192374
1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
CID 66983850
fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
CID 162166735
cis-2-methylpropyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323797
2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
CID 105119465
2-methylpropyl 1-tert-butylazetidine-3-carboxylate
CID 167338464
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116
2-methylpropyl 2-amino-2-cyclopropylpropanoate
CID 61277456
1-O-tert-butyl 3-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984015
3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983583

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 134192365) is 2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate is CC(C)COC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is VAQBOWPWAWAAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-8(2)7-17-11(16)9-3-5-10(6-4-9)12(13,14)15/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate?
2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate 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 2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 134192365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).