4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine

C12H7BrF4N2 — CID 116736058

IUPAC4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1Nc1c(F)cc(F)cc1F
InChIInChI=1S/C12H7BrF4N2/c13-6-3-11(10(18)4-7(6)15)19-12-8(16)1-5(14)2-9(12)17/h1-4,19H,18H2
InChIKeyRDNQLAVNHLPOKX-UHFFFAOYSA-N
MW335.10 g/mol
LogP4.33
Rot. Bonds2

About 4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine

4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine (PubChem CID 116736058) has the molecular formula C12H7BrF4N2 and a molecular weight of 335.10 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine
PubChem CID116736058
Molecular FormulaC12H7BrF4N2
Molecular Weight335.10 g/mol
Exact Mass333.97
IUPAC Name4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1Nc1c(F)cc(F)cc1F
InChIInChI=1S/C12H7BrF4N2/c13-6-3-11(10(18)4-7(6)15)19-12-8(16)1-5(14)2-9(12)17/h1-4,19H,18H2
InChIKeyRDNQLAVNHLPOKX-UHFFFAOYSA-N
XLogP4.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.10
LogP ≤ 54.33
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

4-bromo-2-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,2-diamine
CID 116736046
4-bromo-1-N-(2-chloro-4,6-difluorophenyl)-5-fluorobenzene-1,2-diamine
CID 83082015
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590831
4,5-dichloro-2-N-(2-chloro-4,6-difluorophenyl)benzene-1,2-diamine
CID 83081059
4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine
CID 116735859
4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736258
4-bromo-2-N-(2,4-dibromo-5-methoxyphenyl)-5-fluorobenzene-1,2-diamine
CID 103410813
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 102852460
1-N-(5-bromo-2,4-difluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 102852474
4-bromo-2,5-difluoroaniline
CID 2773285
2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile
CID 116736023

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine (CID 116736058) is 4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine is Nc1cc(F)c(Br)cc1Nc1c(F)cc(F)cc1F.
What is the InChIKey of 4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine?
The InChIKey is RDNQLAVNHLPOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF4N2/c13-6-3-11(10(18)4-7(6)15)19-12-8(16)1-5(14)2-9(12)17/h1-4,19H,18H2.
What are the key properties of 4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine has a molecular weight of 335.10 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-(2,4,6-trifluorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 116736058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).