2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile

C15H12BrFN2 — CID 43722164

IUPAC2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile
SMILESN#CCc1ccc(NCc2cc(Br)ccc2F)cc1
InChIInChI=1S/C15H12BrFN2/c16-13-3-6-15(17)12(9-13)10-19-14-4-1-11(2-5-14)7-8-18/h1-6,9,19H,7,10H2
InChIKeyXHNONVCBKRHQSZ-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.27
Rot. Bonds4

About 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile

2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile (PubChem CID 43722164) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile
PubChem CID43722164
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile
SMILESN#CCc1ccc(NCc2cc(Br)ccc2F)cc1
InChIInChI=1S/C15H12BrFN2/c16-13-3-6-15(17)12(9-13)10-19-14-4-1-11(2-5-14)7-8-18/h1-6,9,19H,7,10H2
InChIKeyXHNONVCBKRHQSZ-UHFFFAOYSA-N
XLogP4.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]methanol
CID 112706584
2-[4-[(2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43231833
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674318
N-[(5-bromo-2-fluorophenyl)methyl]aniline;hydrochloride
CID 47023745
5-[(5-bromo-2-fluorophenyl)methylamino]pyridine-2-carbonitrile
CID 79839971
4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile
CID 60716258
2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile
CID 115499190
2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43786400
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile
CID 104854012
2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721105
5-bromo-N-[(5-bromo-2-fluorophenyl)methyl]pyridin-3-amine
CID 103702616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile (CID 43722164) is 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile is N#CCc1ccc(NCc2cc(Br)ccc2F)cc1.
What is the InChIKey of 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile?
The InChIKey is XHNONVCBKRHQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c16-13-3-6-15(17)12(9-13)10-19-14-4-1-11(2-5-14)7-8-18/h1-6,9,19H,7,10H2.
What are the key properties of 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile?
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile has a molecular weight of 319.18 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 43722164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).