2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile

C17H14F2N2 — CID 77105726

IUPAC2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESN#CC1c2ccccc2CCN1c1cccc(C(F)F)c1
InChIInChI=1S/C17H14F2N2/c18-17(19)13-5-3-6-14(10-13)21-9-8-12-4-1-2-7-15(12)16(21)11-20/h1-7,10,16-17H,8-9H2
InChIKeyDOJYEBOLXZYOAB-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.25
Rot. Bonds2

About 2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile

2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile (PubChem CID 77105726) has the molecular formula C17H14F2N2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
PubChem CID77105726
Molecular FormulaC17H14F2N2
Molecular Weight284.31 g/mol
Exact Mass284.11
IUPAC Name2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESN#CC1c2ccccc2CCN1c1cccc(C(F)F)c1
InChIInChI=1S/C17H14F2N2/c18-17(19)13-5-3-6-14(10-13)21-9-8-12-4-1-2-7-15(12)16(21)11-20/h1-7,10,16-17H,8-9H2
InChIKeyDOJYEBOLXZYOAB-UHFFFAOYSA-N
XLogP4.25
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105727
(1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 139081239
2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105531
2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105930
2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175531941
2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline
CID 102418039
2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 56833326
1-bromo-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 146165240
(1R)-1-phenyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 92953927
1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline
CID 170781987
6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile
CID 134953498
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7039088

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile (CID 77105726) is 2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile is N#CC1c2ccccc2CCN1c1cccc(C(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The InChIKey is DOJYEBOLXZYOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2/c18-17(19)13-5-3-6-14(10-13)21-9-8-12-4-1-2-7-15(12)16(21)11-20/h1-7,10,16-17H,8-9H2.
What are the key properties of 2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile has a molecular weight of 284.31 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 77105726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).