3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline

C7H3BrCl2F3N — CID 174284708

IUPAC3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline
SMILESNc1c(Cl)cc(Cl)c(Br)c1C(F)(F)F
InChIInChI=1S/C7H3BrCl2F3N/c8-5-2(9)1-3(10)6(14)4(5)7(11,12)13/h1H,14H2
InChIKeyMGUZKAQHFBJQPR-UHFFFAOYSA-N
MW308.91 g/mol
LogP4.36
Rot. Bonds

About 3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline

3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline (PubChem CID 174284708) has the molecular formula C7H3BrCl2F3N and a molecular weight of 308.91 g/mol. Its IUPAC name is 3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline
PubChem CID174284708
Molecular FormulaC7H3BrCl2F3N
Molecular Weight308.91 g/mol
Exact Mass306.88
IUPAC Name3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline
SMILESNc1c(Cl)cc(Cl)c(Br)c1C(F)(F)F
InChIInChI=1S/C7H3BrCl2F3N/c8-5-2(9)1-3(10)6(14)4(5)7(11,12)13/h1H,14H2
InChIKeyMGUZKAQHFBJQPR-UHFFFAOYSA-N
XLogP4.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.91
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline (CID 174284708) is 3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline is Nc1c(Cl)cc(Cl)c(Br)c1C(F)(F)F.
What is the InChIKey of 3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline?
The InChIKey is MGUZKAQHFBJQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrCl2F3N/c8-5-2(9)1-3(10)6(14)4(5)7(11,12)13/h1H,14H2.
What are the key properties of 3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline?
3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline has a molecular weight of 308.91 g/mol, XLogP of 4.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,6-dichloro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 174284708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).