(3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate

C16H19F3O2 — CID 565607

IUPAC(3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate
SMILESCC1CC(C)CC(OC(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H19F3O2/c1-10-7-11(2)9-14(8-10)21-15(20)12-3-5-13(6-4-12)16(17,18)19/h3-6,10-11,14H,7-9H2,1-2H3
InChIKeyOCBDFHQJDHHDMG-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.69
Rot. Bonds2

About (3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate

(3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate (PubChem CID 565607) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate
PubChem CID565607
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name(3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate
SMILESCC1CC(C)CC(OC(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H19F3O2/c1-10-7-11(2)9-14(8-10)21-15(20)12-3-5-13(6-4-12)16(17,18)19/h3-6,10-11,14H,7-9H2,1-2H3
InChIKeyOCBDFHQJDHHDMG-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Hexyl benzoate
CID 23235
Di-(2-ethylhexyl) terephthalate
CID 22932
3-Hexenyl benzoate, (3Z)-
CID 5367706
Isobutyl Benzoate
CID 61048
Isoamyl benzoate
CID 7193
Methyl 4-methylbenzoate
CID 7455
Cinnamyl benzoate
CID 5705112
2-Ethylhexyl benzoate
CID 94310
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Dibutyl terephthalate
CID 16066
Propylene glycol dibenzoate
CID 517637
Isopropyl Benzoate
CID 13654

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate (CID 565607) is (3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate is CC1CC(C)CC(OC(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate?
The InChIKey is OCBDFHQJDHHDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-10-7-11(2)9-14(8-10)21-15(20)12-3-5-13(6-4-12)16(17,18)19/h3-6,10-11,14H,7-9H2,1-2H3.
What are the key properties of (3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate?
(3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate has a molecular weight of 300.32 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 565607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).