4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine

C13H10BrF3N2 — CID 29066934

IUPAC4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10BrF3N2/c14-9-3-6-12(11(18)7-9)19-10-4-1-8(2-5-10)13(15,16)17/h1-7,19H,18H2
InChIKeyYEOOWGLJEPWZOR-UHFFFAOYSA-N
MW331.14 g/mol
LogP4.79
Rot. Bonds2

About 4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine

4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine (PubChem CID 29066934) has the molecular formula C13H10BrF3N2 and a molecular weight of 331.14 g/mol. Its IUPAC name is 4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
PubChem CID29066934
Molecular FormulaC13H10BrF3N2
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC Name4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10BrF3N2/c14-9-3-6-12(11(18)7-9)19-10-4-1-8(2-5-10)13(15,16)17/h1-7,19H,18H2
InChIKeyYEOOWGLJEPWZOR-UHFFFAOYSA-N
XLogP4.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 54.79
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-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148755
1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29066652
1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 107618576
1-N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 65435093
4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 65484973
4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 55211103
4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine
CID 29066963
4-bromo-2-(1,3-oxazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 138682511
4-chloro-2-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115468541
4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
CID 107571476
4-bromo-1-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 29067641
2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910960

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine (CID 29066934) is 4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine is Nc1cc(Br)ccc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The InChIKey is YEOOWGLJEPWZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2/c14-9-3-6-12(11(18)7-9)19-10-4-1-8(2-5-10)13(15,16)17/h1-7,19H,18H2.
What are the key properties of 4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine?
4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine has a molecular weight of 331.14 g/mol, XLogP of 4.79, 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-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 29066934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).