2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile

C23H14F6N2 — CID 134169801

IUPAC2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(F)c(F)c(N2c3ccccc3CCC2c2ccccc2)c(C(F)(F)F)c1F
InChIInChI=1S/C23H14F6N2/c24-19-15(12-30)20(25)21(26)22(18(19)23(27,28)29)31-16-9-5-4-8-14(16)10-11-17(31)13-6-2-1-3-7-13/h1-9,17H,10-11H2
InChIKeyCRSAKBIUCCLGIL-UHFFFAOYSA-N
MW432.37 g/mol
LogP6.82
Rot. Bonds2

About 2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile

2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 134169801) has the molecular formula C23H14F6N2 and a molecular weight of 432.37 g/mol. Its IUPAC name is 2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID134169801
Molecular FormulaC23H14F6N2
Molecular Weight432.37 g/mol
Exact Mass432.11
IUPAC Name2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(F)c(F)c(N2c3ccccc3CCC2c2ccccc2)c(C(F)(F)F)c1F
InChIInChI=1S/C23H14F6N2/c24-19-15(12-30)20(25)21(26)22(18(19)23(27,28)29)31-16-9-5-4-8-14(16)10-11-17(31)13-6-2-1-3-7-13/h1-9,17H,10-11H2
InChIKeyCRSAKBIUCCLGIL-UHFFFAOYSA-N
XLogP6.82
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile (CID 134169801) is 2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1c(F)c(F)c(N2c3ccccc3CCC2c2ccccc2)c(C(F)(F)F)c1F.
What is the InChIKey of 2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is CRSAKBIUCCLGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N2/c24-19-15(12-30)20(25)21(26)22(18(19)23(27,28)29)31-16-9-5-4-8-14(16)10-11-17(31)13-6-2-1-3-7-13/h1-9,17H,10-11H2.
What are the key properties of 2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile?
2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 432.37 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134169801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).