4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile

C23H17F3N2 — CID 67017318

IUPAC4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C23H17F3N2/c24-23(25,26)20-8-5-17(6-9-20)18-7-12-22-19(14-18)2-1-13-28(22)21-10-3-16(15-27)4-11-21/h3-12,14H,1-2,13H2
InChIKeyBCNZKHMMCHIWTC-UHFFFAOYSA-N
MW378.40 g/mol
LogP6.33
Rot. Bonds2

About 4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile

4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile (PubChem CID 67017318) has the molecular formula C23H17F3N2 and a molecular weight of 378.40 g/mol. Its IUPAC name is 4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile
PubChem CID67017318
Molecular FormulaC23H17F3N2
Molecular Weight378.40 g/mol
Exact Mass378.13
IUPAC Name4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C23H17F3N2/c24-23(25,26)20-8-5-17(6-9-20)18-7-12-22-19(14-18)2-1-13-28(22)21-10-3-16(15-27)4-11-21/h3-12,14H,1-2,13H2
InChIKeyBCNZKHMMCHIWTC-UHFFFAOYSA-N
XLogP6.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.40
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[2-Cyanoethyl(methyl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 334144
3-[Bis[4-(dimethylamino)phenyl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile
CID 155542597
10-methyl-9-(4-methylphenyl)-9H-acridine
CID 71088584
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-naphthalen-1-yl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 44389783
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-naphthalen-1-yl-9,10-dihydrophenanthrene-4-carbonitrile
CID 44389865
9-(4-fluorophenyl)-10-methyl-9H-acridine
CID 137633553
3-Piperidin-1-ylphenanthrene-9-carbonitrile
CID 155548874
4-[Methyl(2-phenylethyl)amino]-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 156012062
1-Tert-butyl-6-cyano-1,2,3,4-tetrahydroquinoline
CID 71374973
4-[(1,2,3,4-Tetrahydroquinolin-1-yl)methyl]benzonitrile
CID 40642425
Fluoroprobe
CID 54503479
(Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5919582

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile (CID 67017318) is 4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile is N#Cc1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of 4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile?
The InChIKey is BCNZKHMMCHIWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2/c24-23(25,26)20-8-5-17(6-9-20)18-7-12-22-19(14-18)2-1-13-28(22)21-10-3-16(15-27)4-11-21/h3-12,14H,1-2,13H2.
What are the key properties of 4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile?
4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile has a molecular weight of 378.40 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile is sourced from PubChem (CID 67017318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).