4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one

C19H24F3NO — CID 132596148

IUPAC4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one
SMILESCN1CC(C)(CC2CCCCC2)c2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C19H24F3NO/c1-18(11-13-6-4-3-5-7-13)12-23(2)17(24)15-9-8-14(10-16(15)18)19(20,21)22/h8-10,13H,3-7,11-12H2,1-2H3
InChIKeyKCMKCQCZRLDHMK-UHFFFAOYSA-N
MW339.40 g/mol
LogP5.02
Rot. Bonds2

About 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one

4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one (PubChem CID 132596148) has the molecular formula C19H24F3NO and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one
PubChem CID132596148
Molecular FormulaC19H24F3NO
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one
SMILESCN1CC(C)(CC2CCCCC2)c2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C19H24F3NO/c1-18(11-13-6-4-3-5-7-13)12-23(2)17(24)15-9-8-14(10-16(15)18)19(20,21)22/h8-10,13H,3-7,11-12H2,1-2H3
InChIKeyKCMKCQCZRLDHMK-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one?
The IUPAC name of 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one (CID 132596148) is 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one is CN1CC(C)(CC2CCCCC2)c2cc(C(F)(F)F)ccc2C1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one?
The InChIKey is KCMKCQCZRLDHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO/c1-18(11-13-6-4-3-5-7-13)12-23(2)17(24)15-9-8-14(10-16(15)18)19(20,21)22/h8-10,13H,3-7,11-12H2,1-2H3.
What are the key properties of 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one?
4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one has a molecular weight of 339.40 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one is sourced from PubChem (CID 132596148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).