4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine

C7H6BrF3N2O — CID 26985379

IUPAC4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
SMILESNc1cc(Br)c(OC(F)(F)F)cc1N
InChIInChI=1S/C7H6BrF3N2O/c8-3-1-4(12)5(13)2-6(3)14-7(9,10)11/h1-2H,12-13H2
InChIKeyKGYPCBHVYVIFFM-UHFFFAOYSA-N
MW271.04 g/mol
LogP2.51
Rot. Bonds1

About 4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine

4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine (PubChem CID 26985379) has the molecular formula C7H6BrF3N2O and a molecular weight of 271.04 g/mol. Its IUPAC name is 4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
PubChem CID26985379
Molecular FormulaC7H6BrF3N2O
Molecular Weight271.04 g/mol
Exact Mass269.96
IUPAC Name4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
SMILESNc1cc(Br)c(OC(F)(F)F)cc1N
InChIInChI=1S/C7H6BrF3N2O/c8-3-1-4(12)5(13)2-6(3)14-7(9,10)11/h1-2H,12-13H2
InChIKeyKGYPCBHVYVIFFM-UHFFFAOYSA-N
XLogP2.51
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.04
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline
CID 119014137
4-bromo-3-(trifluoromethoxy)aniline
CID 14129198
2-bromo-4-fluoro-5-(trifluoromethoxy)aniline
CID 98041876
5-bromo-4-chloro-2-(trifluoromethoxy)aniline
CID 121227608
5-bromo-2-(trifluoromethoxy)-4-(trifluoromethyl)aniline
CID 134629385
3,4-dibromo-5-(trifluoromethoxy)aniline
CID 121228147
1,5-dibromo-2-chloro-4-(trifluoromethoxy)benzene
CID 171006157
4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid
CID 118829327
2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline
CID 119024432
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
2,3,4-tribromo-6-(trifluoromethoxy)aniline
CID 171368143
1-bromo-5-fluoro-4-iodo-2-(trifluoromethoxy)benzene
CID 171033218

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine (CID 26985379) is 4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine is Nc1cc(Br)c(OC(F)(F)F)cc1N.
What is the InChIKey of 4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine?
The InChIKey is KGYPCBHVYVIFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O/c8-3-1-4(12)5(13)2-6(3)14-7(9,10)11/h1-2H,12-13H2.
What are the key properties of 4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine?
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine has a molecular weight of 271.04 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine is sourced from PubChem (CID 26985379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).