1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline

C19H12BrF6N3O2 — CID 161377487

IUPAC1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline
SMILESNc1ccc(-c2cccnc2)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2.C7H3BrF3NO2/c13-12(14,15)11-6-9(16)3-4-10(11)8-2-1-5-17-7-8;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-7H,16H2;1-3H
InChIKeyVRGNIMCSXWTEDJ-UHFFFAOYSA-N
MW508.22 g/mol
LogP6.73
Rot. Bonds2

About 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline

1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline (PubChem CID 161377487) has the molecular formula C19H12BrF6N3O2 and a molecular weight of 508.22 g/mol. Its IUPAC name is 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline
PubChem CID161377487
Molecular FormulaC19H12BrF6N3O2
Molecular Weight508.22 g/mol
Exact Mass507.00
IUPAC Name1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline
SMILESNc1ccc(-c2cccnc2)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2.C7H3BrF3NO2/c13-12(14,15)11-6-9(16)3-4-10(11)8-2-1-5-17-7-8;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-7H,16H2;1-3H
InChIKeyVRGNIMCSXWTEDJ-UHFFFAOYSA-N
XLogP6.73
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.22
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine
CID 46317075
1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 159135339
4-phenyl-3-(trifluoromethyl)aniline
CID 16768764
6-[4-nitro-2-(trifluoromethyl)phenyl]-1H-indazole
CID 174839288
methyl 5-nitro-2-pyridin-3-ylbenzoate
CID 46317465
3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine
CID 88579026
1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)aniline
CID 172651572
3-(3-bromo-5-nitrophenyl)pyridine
CID 119089037
4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 86094926
2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan
CID 10551341
3-(4-chloro-2-nitrophenyl)pyridine
CID 76852317

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline?
The IUPAC name of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline (CID 161377487) is 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline?
The canonical SMILES for 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline is Nc1ccc(-c2cccnc2)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline?
The InChIKey is VRGNIMCSXWTEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2.C7H3BrF3NO2/c13-12(14,15)11-6-9(16)3-4-10(11)8-2-1-5-17-7-8;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-7H,16H2;1-3H.
What are the key properties of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline?
1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline has a molecular weight of 508.22 g/mol, XLogP of 6.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 161377487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).