(4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone

C14H13F3O — CID 103451241

IUPAC(4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCC1CC=C(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C14H13F3O/c1-8-2-4-9(5-3-8)14(18)10-6-7-11(15)13(17)12(10)16/h4,6-8H,2-3,5H2,1H3
InChIKeyMYXTUDFSNAMEMU-UHFFFAOYSA-N
MW254.25 g/mol
LogP4.03
Rot. Bonds2

About (4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone

(4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone (PubChem CID 103451241) has the molecular formula C14H13F3O and a molecular weight of 254.25 g/mol. Its IUPAC name is (4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name(4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone
PubChem CID103451241
Molecular FormulaC14H13F3O
Molecular Weight254.25 g/mol
Exact Mass254.09
IUPAC Name(4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCC1CC=C(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C14H13F3O/c1-8-2-4-9(5-3-8)14(18)10-6-7-11(15)13(17)12(10)16/h4,6-8H,2-3,5H2,1H3
InChIKeyMYXTUDFSNAMEMU-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 54.03
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

Benzophenone
CID 3102
Menadione
CID 4055
Acetophenone
CID 7410
Phylloquinone
CID 5284607
Vitamin K
CID 5280483
1-Phenyl-1-propanone
CID 7148
1-Phenyl-1,2-propanedione
CID 11363
Chalcone
CID 637760
Dibenzoylmethane
CID 8433
Benzil
CID 8651
Benzoylacetone
CID 7166
p-METHYLACETOPHENONE
CID 8500

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of (4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone (CID 103451241) is (4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for (4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for (4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone is CC1CC=C(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of (4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone?
The InChIKey is MYXTUDFSNAMEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O/c1-8-2-4-9(5-3-8)14(18)10-6-7-11(15)13(17)12(10)16/h4,6-8H,2-3,5H2,1H3.
What are the key properties of (4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone?
(4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone has a molecular weight of 254.25 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 103451241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).