3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline

C19H14BrF6N3 — CID 161419988

IUPAC3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2cccnc2)cc(C(F)(F)F)c1.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2.C7H5BrF3N/c13-12(14,15)10-4-9(5-11(16)6-10)8-2-1-3-17-7-8;8-5-1-4(7(9,10)11)2-6(12)3-5/h1-7H,16H2;1-3H,12H2
InChIKeyVWPGJHXBZJLHGW-UHFFFAOYSA-N
MW478.23 g/mol
LogP6.40
Rot. Bonds1

About 3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline

3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline (PubChem CID 161419988) has the molecular formula C19H14BrF6N3 and a molecular weight of 478.23 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline
PubChem CID161419988
Molecular FormulaC19H14BrF6N3
Molecular Weight478.23 g/mol
Exact Mass477.03
IUPAC Name3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2cccnc2)cc(C(F)(F)F)c1.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2.C7H5BrF3N/c13-12(14,15)10-4-9(5-11(16)6-10)8-2-1-3-17-7-8;8-5-1-4(7(9,10)11)2-6(12)3-5/h1-7H,16H2;1-3H,12H2
InChIKeyVWPGJHXBZJLHGW-UHFFFAOYSA-N
XLogP6.40
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.23
LogP ≤ 56.40
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

1-[3-Bromo-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea
CID 122180042
4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride
CID 24747389
(E)-4-(3-(4-bromostyryl)-5-fluorophenyl)pyridine
CID 121481820
N-(4-bromophenyl)-N-[phenyl(4-pyridinyl)methylene]amine
CID 668067
N-(3-bromophenyl)-6-(trifluoromethyl)quinolin-4-amine
CID 52092880
5-Bromo-2-[[3-(trifluoromethyl)phenyl]methyl]pyridine
CID 135044835
2-[(2-Bromo-4-fluorophenyl)-phenylmethyl]pyridine
CID 162406147
4-Pyridyl-benzylidene 2,4-difluoro aniline
CID 171920561
Pyridine, 2,2'-(5-bromo-1,3-phenylene)bis-
CID 11007216
4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline
CID 2837632
N-[phenyl(pyridin-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 10871167
5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-7-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 20632975

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline (CID 161419988) is 3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline is Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1.Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline?
The InChIKey is VWPGJHXBZJLHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2.C7H5BrF3N/c13-12(14,15)10-4-9(5-11(16)6-10)8-2-1-3-17-7-8;8-5-1-4(7(9,10)11)2-6(12)3-5/h1-7H,16H2;1-3H,12H2.
What are the key properties of 3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline?
3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline has a molecular weight of 478.23 g/mol, XLogP of 6.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethyl)aniline;3-pyridin-3-yl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 161419988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).