(3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone

C16H19F3O2 — CID 114975308

IUPAC(3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone
SMILESCC1CC(C)CC(C(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C16H19F3O2/c1-10-7-11(2)9-13(8-10)15(20)12-3-5-14(6-4-12)21-16(17,18)19/h3-6,10-11,13H,7-9H2,1-2H3
InChIKeyXBWQJQYBAKICBJ-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.84
Rot. Bonds3

About (3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone

(3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 114975308) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID114975308
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name(3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone
SMILESCC1CC(C)CC(C(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C16H19F3O2/c1-10-7-11(2)9-13(8-10)15(20)12-3-5-14(6-4-12)21-16(17,18)19/h3-6,10-11,13H,7-9H2,1-2H3
InChIKeyXBWQJQYBAKICBJ-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458
tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949186
1-(3-methylcyclobutyl)oxy-4-(trifluoromethoxy)benzene
CID 167570136
tert-butyl formate;piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 174725134
(4-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63409770
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
CID 171939597
2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 19915312
[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 134093506
(3S,5R)-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 51944394

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone (CID 114975308) is (3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone is CC1CC(C)CC(C(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is XBWQJQYBAKICBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-10-7-11(2)9-13(8-10)15(20)12-3-5-14(6-4-12)21-16(17,18)19/h3-6,10-11,13H,7-9H2,1-2H3.
What are the key properties of (3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone?
(3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 300.32 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 114975308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).