3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile

C13H9BrFN3 — CID 65436660

IUPAC3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(Br)c(F)c2)c(N)c1
InChIInChI=1S/C13H9BrFN3/c14-10-3-2-9(6-11(10)15)18-13-4-1-8(7-16)5-12(13)17/h1-6,18H,17H2
InChIKeyBPRNVYFJTVABLQ-UHFFFAOYSA-N
MW306.14 g/mol
LogP3.79
Rot. Bonds2

About 3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile

3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile (PubChem CID 65436660) has the molecular formula C13H9BrFN3 and a molecular weight of 306.14 g/mol. Its IUPAC name is 3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
PubChem CID65436660
Molecular FormulaC13H9BrFN3
Molecular Weight306.14 g/mol
Exact Mass305.00
IUPAC Name3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(Br)c(F)c2)c(N)c1
InChIInChI=1S/C13H9BrFN3/c14-10-3-2-9(6-11(10)15)18-13-4-1-8(7-16)5-12(13)17/h1-6,18H,17H2
InChIKeyBPRNVYFJTVABLQ-UHFFFAOYSA-N
XLogP3.79
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(4-bromoanilino)benzonitrile
CID 43518114
3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile
CID 61229196
1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 65435093
3-amino-4-(2,6-difluoroanilino)benzonitrile
CID 43518142
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569
4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile
CID 82867653
4-(2-amino-4-chloroanilino)benzonitrile
CID 29067290
3-amino-4-(pyridin-4-ylamino)benzonitrile
CID 115127397
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66078253
4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile
CID 107609017
3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103584481

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile?
The IUPAC name of 3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile (CID 65436660) is 3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile.
What is the SMILES notation for 3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile?
The canonical SMILES for 3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile is N#Cc1ccc(Nc2ccc(Br)c(F)c2)c(N)c1.
What is the InChIKey of 3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile?
The InChIKey is BPRNVYFJTVABLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3/c14-10-3-2-9(6-11(10)15)18-13-4-1-8(7-16)5-12(13)17/h1-6,18H,17H2.
What are the key properties of 3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile?
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile has a molecular weight of 306.14 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile is sourced from PubChem (CID 65436660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).