(2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate

C16H19F3O2 — CID 599330

IUPAC(2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate
SMILESCCC1CCCCC1OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3O2/c1-2-11-6-3-4-9-14(11)21-15(20)12-7-5-8-13(10-12)16(17,18)19/h5,7-8,10-11,14H,2-4,6,9H2,1H3
InChIKeySHFXEBAEQMJKNM-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.83
Rot. Bonds3

About (2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate

(2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate (PubChem CID 599330) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate
PubChem CID599330
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name(2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate
SMILESCCC1CCCCC1OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3O2/c1-2-11-6-3-4-9-14(11)21-15(20)12-7-5-8-13(10-12)16(17,18)19/h5,7-8,10-11,14H,2-4,6,9H2,1H3
InChIKeySHFXEBAEQMJKNM-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

piperidin-4-yl 3-(trifluoromethyl)benzoate
CID 162771690
[2-(aminomethyl)cyclohexyl]-[3-(trifluoromethyl)phenyl]methanone
CID 116584636
(2-ethylcyclohexyl) 2-amino-3-bromobenzoate
CID 63539694
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
bromo 3-(trifluoromethyl)benzoate
CID 121344380
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
(2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate
CID 61310432
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
2-cyclopentylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 2381216
N-[2-(hydroxymethyl)cyclopentyl]-3-(trifluoromethyl)benzamide
CID 103751525
(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate
CID 88682315
2-cyclohexylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 65139426

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate?
The IUPAC name of (2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate (CID 599330) is (2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate?
The canonical SMILES for (2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate is CCC1CCCCC1OC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate?
The InChIKey is SHFXEBAEQMJKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-2-11-6-3-4-9-14(11)21-15(20)12-7-5-8-13(10-12)16(17,18)19/h5,7-8,10-11,14H,2-4,6,9H2,1H3.
What are the key properties of (2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate?
(2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate has a molecular weight of 300.32 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 599330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).