4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine

C12H8BrF3N2 — CID 55211103

IUPAC4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H8BrF3N2/c13-6-1-2-11(10(17)3-6)18-7-4-8(14)12(16)9(15)5-7/h1-5,18H,17H2
InChIKeyAXJSYPACONIJNA-UHFFFAOYSA-N
MW317.11 g/mol
LogP4.19
Rot. Bonds2

About 4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine

4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine (PubChem CID 55211103) has the molecular formula C12H8BrF3N2 and a molecular weight of 317.11 g/mol. Its IUPAC name is 4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
PubChem CID55211103
Molecular FormulaC12H8BrF3N2
Molecular Weight317.11 g/mol
Exact Mass315.98
IUPAC Name4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H8BrF3N2/c13-6-1-2-11(10(17)3-6)18-7-4-8(14)12(16)9(15)5-7/h1-5,18H,17H2
InChIKeyAXJSYPACONIJNA-UHFFFAOYSA-N
XLogP4.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
CID 107571476
4-bromo-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148755
4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62808962
4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine
CID 29066963
3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide
CID 62809987
4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 29066934
4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62809315
4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 29066562
4-fluoro-5-iodo-2-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 66102468
4-bromo-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 29067383
4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 29067009
4-bromo-2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 65343511

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine (CID 55211103) is 4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine is Nc1cc(Br)ccc1Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine?
The InChIKey is AXJSYPACONIJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2/c13-6-1-2-11(10(17)3-6)18-7-4-8(14)12(16)9(15)5-7/h1-5,18H,17H2.
What are the key properties of 4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine?
4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine has a molecular weight of 317.11 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 55211103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).