1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate

C9H12F3O2- — CID 86703553

IUPAC1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCC1(C(=O)[O-])CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2/c1-8(7(13)14)4-2-6(3-5-8)9(10,11)12/h6H,2-5H2,1H3,(H,13,14)/p-1
InChIKeyYDBKPPHNTABOSV-UHFFFAOYSA-M
MW209.19 g/mol
LogP1.50
Rot. Bonds1

About 1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate

1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 86703553) has the molecular formula C9H12F3O2- and a molecular weight of 209.19 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID86703553
Molecular FormulaC9H12F3O2-
Molecular Weight209.19 g/mol
Exact Mass209.08
IUPAC Name1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCC1(C(=O)[O-])CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2/c1-8(7(13)14)4-2-6(3-5-8)9(10,11)12/h6H,2-5H2,1H3,(H,13,14)/p-1
InChIKeyYDBKPPHNTABOSV-UHFFFAOYSA-M
XLogP1.50
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of 1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 86703553) is 1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for 1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate is CC1(C(=O)[O-])CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is YDBKPPHNTABOSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13F3O2/c1-8(7(13)14)4-2-6(3-5-8)9(10,11)12/h6H,2-5H2,1H3,(H,13,14)/p-1.
What are the key properties of 1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate?
1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 209.19 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 86703553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).