3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile

C12H14BrFN2 — CID 81436828

IUPAC3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFN2/c1-2-10(5-6-15)16-8-9-3-4-11(13)12(14)7-9/h3-4,7,10,16H,2,5,8H2,1H3
InChIKeyNIRCQKTVWMPJDP-UHFFFAOYSA-N
MW285.16 g/mol
LogP3.37
Rot. Bonds5

About 3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile

3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile (PubChem CID 81436828) has the molecular formula C12H14BrFN2 and a molecular weight of 285.16 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile
PubChem CID81436828
Molecular FormulaC12H14BrFN2
Molecular Weight285.16 g/mol
Exact Mass284.03
IUPAC Name3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFN2/c1-2-10(5-6-15)16-8-9-3-4-11(13)12(14)7-9/h3-4,7,10,16H,2,5,8H2,1H3
InChIKeyNIRCQKTVWMPJDP-UHFFFAOYSA-N
XLogP3.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 81436611
3-(naphthalen-2-ylmethylamino)pentanenitrile
CID 55101550
3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile
CID 113328347
3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile
CID 62646048
3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile
CID 62646412
(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 97357883
3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
CID 113442362
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103773727
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile
CID 62646746
3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
CID 81436799
N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 81436383
3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile
CID 170754419

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile (CID 81436828) is 3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile?
The InChIKey is NIRCQKTVWMPJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2/c1-2-10(5-6-15)16-8-9-3-4-11(13)12(14)7-9/h3-4,7,10,16H,2,5,8H2,1H3.
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile?
3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile has a molecular weight of 285.16 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile is sourced from PubChem (CID 81436828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).