(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone

C17H19F4NO — CID 146127042

IUPAC(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCC(C(F)(F)F)CC1)N1CCc2cc(F)ccc2C1
InChIInChI=1S/C17H19F4NO/c18-15-6-3-13-10-22(8-7-12(13)9-15)16(23)11-1-4-14(5-2-11)17(19,20)21/h3,6,9,11,14H,1-2,4-5,7-8,10H2
InChIKeyINPDEYFCWYRNKE-UHFFFAOYSA-N
MW329.34 g/mol
LogP4.08
Rot. Bonds1

About (6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone

(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 146127042) has the molecular formula C17H19F4NO and a molecular weight of 329.34 g/mol. Its IUPAC name is (6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
PubChem CID146127042
Molecular FormulaC17H19F4NO
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCC(C(F)(F)F)CC1)N1CCc2cc(F)ccc2C1
InChIInChI=1S/C17H19F4NO/c18-15-6-3-13-10-22(8-7-12(13)9-15)16(23)11-1-4-14(5-2-11)17(19,20)21/h3,6,9,11,14H,1-2,4-5,7-8,10H2
InChIKeyINPDEYFCWYRNKE-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 120674494
(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 169003833
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
(3-methoxy-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 167900672
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 109149043
2-(1-acetylpiperidine-4-carbonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147293
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 162376952
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816
5-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-one
CID 138036855
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropanecarboxamide
CID 16943500
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of (6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone (CID 146127042) is (6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for (6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for (6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCC(C(F)(F)F)CC1)N1CCc2cc(F)ccc2C1.
What is the InChIKey of (6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is INPDEYFCWYRNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4NO/c18-15-6-3-13-10-22(8-7-12(13)9-15)16(23)11-1-4-14(5-2-11)17(19,20)21/h3,6,9,11,14H,1-2,4-5,7-8,10H2.
What are the key properties of (6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 329.34 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 146127042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).