(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone

C14H15F3O — CID 62964101

IUPAC(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone
SMILESCC1CCCC(C(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C14H15F3O/c1-8-3-2-4-9(7-8)14(18)10-5-6-11(15)13(17)12(10)16/h5-6,8-9H,2-4,7H2,1H3
InChIKeyUWCMAZSEHORUGT-UHFFFAOYSA-N
MW256.27 g/mol
LogP4.11
Rot. Bonds2

About (3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone

(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone (PubChem CID 62964101) has the molecular formula C14H15F3O and a molecular weight of 256.27 g/mol. Its IUPAC name is (3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone
PubChem CID62964101
Molecular FormulaC14H15F3O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone
SMILESCC1CCCC(C(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C14H15F3O/c1-8-3-2-4-9(7-8)14(18)10-5-6-11(15)13(17)12(10)16/h5-6,8-9H,2-4,7H2,1H3
InChIKeyUWCMAZSEHORUGT-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone
CID 107538200
(3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone
CID 106941683
(3-ethylcyclopentyl)-(2,3,4-trifluorophenyl)methanone
CID 65407174
6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone
CID 114971689
(3-methylcyclohexyl)-(2-methylphenyl)methanone
CID 54592977
(2-bromo-3,4-difluorophenyl)-cyclobutylmethanone
CID 107538146
(2-methoxy-5-methylphenyl)-(3-methylcyclohexyl)methanone
CID 62795415
[(3S)-3-methylcyclohexyl]-phenylmethanone
CID 134867416
thiolan-3-yl-(2,3,4-trifluorophenyl)methanone
CID 115824372
(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 107538024
(5-fluoro-2-pyridinyl)-(3-methylcyclohexyl)methanone
CID 79723805
(2,2,3,3-tetramethylcyclopropyl)-(2,3,4-trifluorophenyl)methanone
CID 114971637

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of (3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone (CID 62964101) is (3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for (3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for (3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone is CC1CCCC(C(=O)c2ccc(F)c(F)c2F)C1.
What is the InChIKey of (3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone?
The InChIKey is UWCMAZSEHORUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O/c1-8-3-2-4-9(7-8)14(18)10-5-6-11(15)13(17)12(10)16/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of (3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone?
(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone has a molecular weight of 256.27 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 62964101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).