4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H12BrF5N2 — CID 168992564

IUPAC4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC=C(c3c(F)cc(Br)cc3F)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H12BrF5N2/c20-13-7-16(21)18(17(22)8-13)11-3-5-27(6-4-11)14-2-1-12(10-26)15(9-14)19(23,24)25/h1-3,7-9H,4-6H2
InChIKeySTTJGDPRXYDMQF-UHFFFAOYSA-N
MW443.21 g/mol
LogP5.91
Rot. Bonds2

About 4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 168992564) has the molecular formula C19H12BrF5N2 and a molecular weight of 443.21 g/mol. Its IUPAC name is 4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID168992564
Molecular FormulaC19H12BrF5N2
Molecular Weight443.21 g/mol
Exact Mass442.01
IUPAC Name4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC=C(c3c(F)cc(Br)cc3F)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H12BrF5N2/c20-13-7-16(21)18(17(22)8-13)11-3-5-27(6-4-11)14-2-1-12(10-26)15(9-14)19(23,24)25/h1-3,7-9H,4-6H2
InChIKeySTTJGDPRXYDMQF-UHFFFAOYSA-N
XLogP5.91
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.21
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 168992564) is 4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CC=C(c3c(F)cc(Br)cc3F)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is STTJGDPRXYDMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF5N2/c20-13-7-16(21)18(17(22)8-13)11-3-5-27(6-4-11)14-2-1-12(10-26)15(9-14)19(23,24)25/h1-3,7-9H,4-6H2.
What are the key properties of 4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 443.21 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromo-2,6-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).