3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine

C12H9BrF2N2 — CID 60877088

IUPAC3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(Nc2ccc(F)cc2Br)c1
InChIInChI=1S/C12H9BrF2N2/c13-11-5-7(14)1-2-12(11)17-10-4-8(15)3-9(16)6-10/h1-6,17H,16H2
InChIKeyAVOUUEKOFBVRPH-UHFFFAOYSA-N
MW299.12 g/mol
LogP4.05
Rot. Bonds2

About 3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine

3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine (PubChem CID 60877088) has the molecular formula C12H9BrF2N2 and a molecular weight of 299.12 g/mol. Its IUPAC name is 3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine
PubChem CID60877088
Molecular FormulaC12H9BrF2N2
Molecular Weight299.12 g/mol
Exact Mass297.99
IUPAC Name3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(Nc2ccc(F)cc2Br)c1
InChIInChI=1S/C12H9BrF2N2/c13-11-5-7(14)1-2-12(11)17-10-4-8(15)3-9(16)6-10/h1-6,17H,16H2
InChIKeyAVOUUEKOFBVRPH-UHFFFAOYSA-N
XLogP4.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine
CID 81262109
3-N-(2,5-dibromophenyl)-5-fluorobenzene-1,3-diamine
CID 54955676
3-N-(4-bromo-2,5-difluorophenyl)-5-fluorobenzene-1,3-diamine
CID 107608961
2-bromo-4-fluoro-N-phenylaniline
CID 121009691
5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
CID 62814503
3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine
CID 112647082
2-amino-5-(2-bromo-4-fluoroanilino)benzonitrile
CID 115499059
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine
CID 65469461
4-(2-bromo-4-fluoroanilino)benzonitrile
CID 28939526
3-N-(2-bromo-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107634380
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine?
The IUPAC name of 3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine (CID 60877088) is 3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine is Nc1cc(F)cc(Nc2ccc(F)cc2Br)c1.
What is the InChIKey of 3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine?
The InChIKey is AVOUUEKOFBVRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2/c13-11-5-7(14)1-2-12(11)17-10-4-8(15)3-9(16)6-10/h1-6,17H,16H2.
What are the key properties of 3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine?
3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine has a molecular weight of 299.12 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 60877088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).