4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline

C17H12BrClF6N2 — CID 157176397

IUPAC4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline
SMILESCc1c(Br)ccc(C#N)c1C(F)(F)F.Cc1c(N)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C9H5BrF3N.C8H7ClF3N/c1-5-7(10)3-2-6(4-14)8(5)9(11,12)13;1-4-6(13)3-2-5(9)7(4)8(10,11)12/h2-3H,1H3;2-3H,13H2,1H3
InChIKeyAOBBGVQUIKOMFA-UHFFFAOYSA-N
MW473.64 g/mol
LogP6.90
Rot. Bonds

About 4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline

4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline (PubChem CID 157176397) has the molecular formula C17H12BrClF6N2 and a molecular weight of 473.64 g/mol. Its IUPAC name is 4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline
PubChem CID157176397
Molecular FormulaC17H12BrClF6N2
Molecular Weight473.64 g/mol
Exact Mass471.98
IUPAC Name4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline
SMILESCc1c(Br)ccc(C#N)c1C(F)(F)F.Cc1c(N)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C9H5BrF3N.C8H7ClF3N/c1-5-7(10)3-2-6(4-14)8(5)9(11,12)13;1-4-6(13)3-2-5(9)7(4)8(10,11)12/h2-3H,1H3;2-3H,13H2,1H3
InChIKeyAOBBGVQUIKOMFA-UHFFFAOYSA-N
XLogP6.90
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline (CID 157176397) is 4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline is Cc1c(Br)ccc(C#N)c1C(F)(F)F.Cc1c(N)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline?
The InChIKey is AOBBGVQUIKOMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N.C8H7ClF3N/c1-5-7(10)3-2-6(4-14)8(5)9(11,12)13;1-4-6(13)3-2-5(9)7(4)8(10,11)12/h2-3H,1H3;2-3H,13H2,1H3.
What are the key properties of 4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline?
4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline has a molecular weight of 473.64 g/mol, XLogP of 6.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 157176397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).