(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone

C14H13F5O — CID 105098223

IUPAC(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(c1ccc(F)c(F)c1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H13F5O/c15-11-6-3-9(7-12(11)16)13(20)8-1-4-10(5-2-8)14(17,18)19/h3,6-8,10H,1-2,4-5H2
InChIKeyPPAQIGHRAYTKQY-UHFFFAOYSA-N
MW292.25 g/mol
LogP4.52
Rot. Bonds2

About (3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone

(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 105098223) has the molecular formula C14H13F5O and a molecular weight of 292.25 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone
PubChem CID105098223
Molecular FormulaC14H13F5O
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(c1ccc(F)c(F)c1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H13F5O/c15-11-6-3-9(7-12(11)16)13(20)8-1-4-10(5-2-8)14(17,18)19/h3,6-8,10H,1-2,4-5H2
InChIKeyPPAQIGHRAYTKQY-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3,4-difluorophenyl)-[4-(methylamino)cyclohexyl]methanone
CID 116917605
(4-tert-butylcyclohexyl)-(4-fluoro-3-methylphenyl)methanone
CID 65400283
4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid
CID 116918664
cyclopropyl-(3,4,5-trifluorophenyl)methanone
CID 24724112
(4-fluoro-3-methylphenyl)-(4-methylcyclohexyl)methanone
CID 62790630
(5-fluoro-2-methylphenyl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105095429
[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanone
CID 107288167
(3-fluoro-4-methoxyphenyl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 105097261
(4-tert-butylcyclohexyl)-(4-fluorophenyl)methanone
CID 63491613
2,2,2-trifluoro-1-[2-fluoro-5-(piperidine-4-carbonyl)phenyl]ethanone
CID 118024640
(3,4-difluorophenyl)-(5-methyloxolan-3-yl)methanone
CID 114824695
4-(cyclobutanecarbonyl)-2-fluorobenzonitrile
CID 130136934

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone (CID 105098223) is (3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone is O=C(c1ccc(F)c(F)c1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is PPAQIGHRAYTKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5O/c15-11-6-3-9(7-12(11)16)13(20)8-1-4-10(5-2-8)14(17,18)19/h3,6-8,10H,1-2,4-5H2.
What are the key properties of (3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone?
(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 292.25 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 105098223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).