2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile

C13H12BrF3N2 — CID 107276465

IUPAC2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C13H12BrF3N2/c14-12-6-11(4-3-9(12)7-18)19-5-1-2-10(8-19)13(15,16)17/h3-4,6,10H,1-2,5,8H2
InChIKeyCWXFMHCNFCFPHS-UHFFFAOYSA-N
MW333.15 g/mol
LogP4.10
Rot. Bonds1

About 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile

2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile (PubChem CID 107276465) has the molecular formula C13H12BrF3N2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
PubChem CID107276465
Molecular FormulaC13H12BrF3N2
Molecular Weight333.15 g/mol
Exact Mass332.01
IUPAC Name2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C13H12BrF3N2/c14-12-6-11(4-3-9(12)7-18)19-5-1-2-10(8-19)13(15,16)17/h3-4,6,10H,1-2,5,8H2
InChIKeyCWXFMHCNFCFPHS-UHFFFAOYSA-N
XLogP4.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 107276477
1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 114060559
2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid
CID 107282150
1-(3-bromo-4-cyanophenyl)piperidine-3-carboxamide
CID 107275706
2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 60677832
2-bromo-4-(4-propylazepan-1-yl)benzonitrile
CID 107276420
4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline
CID 97044380
3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbonitrile
CID 80510057
2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
CID 172881568
2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 172902260
3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107106996
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile (CID 107276465) is 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCCC(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The InChIKey is CWXFMHCNFCFPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2/c14-12-6-11(4-3-9(12)7-18)19-5-1-2-10(8-19)13(15,16)17/h3-4,6,10H,1-2,5,8H2.
What are the key properties of 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile has a molecular weight of 333.15 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 107276465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).