1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine

C13H9BrF4N2 — CID 65435093

IUPAC1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)ccc1Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H9BrF4N2/c14-9-3-2-8(6-10(9)15)20-12-4-1-7(5-11(12)19)13(16,17)18/h1-6,20H,19H2
InChIKeyASPWPASZWNASLQ-UHFFFAOYSA-N
MW349.13 g/mol
LogP4.93
Rot. Bonds2

About 1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine

1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 65435093) has the molecular formula C13H9BrF4N2 and a molecular weight of 349.13 g/mol. Its IUPAC name is 1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID65435093
Molecular FormulaC13H9BrF4N2
Molecular Weight349.13 g/mol
Exact Mass347.99
IUPAC Name1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)ccc1Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H9BrF4N2/c14-9-3-2-8(6-10(9)15)20-12-4-1-7(5-11(12)19)13(16,17)18/h1-6,20H,19H2
InChIKeyASPWPASZWNASLQ-UHFFFAOYSA-N
XLogP4.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 54.93
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

1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 107618576
2-(4-bromo-3-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 65436552
4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 29066934
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660
1-N-(3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067186
1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66078253
1-N-(2-fluoro-4-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067499
1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29066652
3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile
CID 43148749
6-N-(4-bromo-3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 65437457
4-bromo-5-fluoro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 66111485
1-N-(4-bromo-3-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 65437443

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine (CID 65435093) is 1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine is Nc1cc(C(F)(F)F)ccc1Nc1ccc(Br)c(F)c1.
What is the InChIKey of 1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is ASPWPASZWNASLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF4N2/c14-9-3-2-8(6-10(9)15)20-12-4-1-7(5-11(12)19)13(16,17)18/h1-6,20H,19H2.
What are the key properties of 1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 349.13 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 65435093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).