methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate

C9H13F3O2 — CID 78968901

IUPACmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H13F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h6-7H,2-5H2,1H3
InChIKeySQPPVXPLDGRDTH-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.53
Rot. Bonds1

About methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate

methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 78968901) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID78968901
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Namemethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H13F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h6-7H,2-5H2,1H3
InChIKeySQPPVXPLDGRDTH-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate (CID 78968901) is methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate is COC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is SQPPVXPLDGRDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate?
methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 210.19 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 78968901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).