2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile

C25H22ClFN2 — CID 143907416

IUPAC2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile
SMILESCC1(C)CCN(c2ccc(C#N)c(Cl)c2)c2ccc(-c3ccc(CF)cc3)cc21
InChIInChI=1S/C25H22ClFN2/c1-25(2)11-12-29(21-9-7-20(16-28)23(26)14-21)24-10-8-19(13-22(24)25)18-5-3-17(15-27)4-6-18/h3-10,13-14H,11-12,15H2,1-2H3
InChIKeyYXDZSXNXQQVZOL-UHFFFAOYSA-N
MW404.92 g/mol
LogP7.17
Rot. Bonds3

About 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile

2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile (PubChem CID 143907416) has the molecular formula C25H22ClFN2 and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile
PubChem CID143907416
Molecular FormulaC25H22ClFN2
Molecular Weight404.92 g/mol
Exact Mass404.15
IUPAC Name2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile
SMILESCC1(C)CCN(c2ccc(C#N)c(Cl)c2)c2ccc(-c3ccc(CF)cc3)cc21
InChIInChI=1S/C25H22ClFN2/c1-25(2)11-12-29(21-9-7-20(16-28)23(26)14-21)24-10-8-19(13-22(24)25)18-5-3-17(15-27)4-6-18/h3-10,13-14H,11-12,15H2,1-2H3
InChIKeyYXDZSXNXQQVZOL-UHFFFAOYSA-N
XLogP7.17
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.92
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile
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4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
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CID 44389824
1-(4-chlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-4-carbonitrile
CID 44389842
4-[6-(4-Trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-benzonitrile
CID 67017318
2-Chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]benzonitrile
CID 69674254
4-(9,9-Dimethylacridin-10-yl)-3-(trifluoromethyl)benzonitrile
CID 134169769
2-Chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide
CID 143907452
CID 154042187
CID 154042187
1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile (CID 143907416) is 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile is CC1(C)CCN(c2ccc(C#N)c(Cl)c2)c2ccc(-c3ccc(CF)cc3)cc21.
What is the InChIKey of 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile?
The InChIKey is YXDZSXNXQQVZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2/c1-25(2)11-12-29(21-9-7-20(16-28)23(26)14-21)24-10-8-19(13-22(24)25)18-5-3-17(15-27)4-6-18/h3-10,13-14H,11-12,15H2,1-2H3.
What are the key properties of 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile?
2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile has a molecular weight of 404.92 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile is sourced from PubChem (CID 143907416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).