2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile

C16H14BrFN2 — CID 43778312

IUPAC2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile
SMILESCCC(Nc1cccc(F)c1C#N)c1cccc(Br)c1
InChIInChI=1S/C16H14BrFN2/c1-2-15(11-5-3-6-12(17)9-11)20-16-8-4-7-14(18)13(16)10-19/h3-9,15,20H,2H2,1H3
InChIKeyWQJLCFUSDNHBDU-UHFFFAOYSA-N
MW333.20 g/mol
LogP5.02
Rot. Bonds4

About 2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile

2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile (PubChem CID 43778312) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile
PubChem CID43778312
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile
SMILESCCC(Nc1cccc(F)c1C#N)c1cccc(Br)c1
InChIInChI=1S/C16H14BrFN2/c1-2-15(11-5-3-6-12(17)9-11)20-16-8-4-7-14(18)13(16)10-19/h3-9,15,20H,2H2,1H3
InChIKeyWQJLCFUSDNHBDU-UHFFFAOYSA-N
XLogP5.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.20
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871194
4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile
CID 107807286
N-[1-(3-bromophenyl)propyl]-2-(trifluoromethyl)aniline
CID 43758454
N-[1-(3-bromophenyl)propyl]-2-ethylaniline
CID 43764541
3-bromo-N-[1-(3-bromophenyl)propyl]-2-methylaniline
CID 107629905
2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
CID 43399649
N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline
CID 63454533
2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
CID 43778303
[2-[1-(3-bromophenyl)propylamino]phenyl]methanol
CID 43790534
N-[1-(3-bromophenyl)propyl]-2-propan-2-yloxyaniline
CID 43789736
3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871296
N-[1-(3-bromophenyl)propyl]-2-chloro-4,6-difluoroaniline
CID 83081335

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile (CID 43778312) is 2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile is CCC(Nc1cccc(F)c1C#N)c1cccc(Br)c1.
What is the InChIKey of 2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile?
The InChIKey is WQJLCFUSDNHBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-2-15(11-5-3-6-12(17)9-11)20-16-8-4-7-14(18)13(16)10-19/h3-9,15,20H,2H2,1H3.
What are the key properties of 2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile?
2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile has a molecular weight of 333.20 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 43778312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).