2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine

C14H12BrF3N2O — CID 103192731

IUPAC2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine
SMILESCc1ccc(N)c(Nc2ccc(Br)cc2OC(F)(F)F)c1
InChIInChI=1S/C14H12BrF3N2O/c1-8-2-4-10(19)12(6-8)20-11-5-3-9(15)7-13(11)21-14(16,17)18/h2-7,20H,19H2,1H3
InChIKeyTVJBNZRGRAOOBH-UHFFFAOYSA-N
MW361.16 g/mol
LogP4.98
Rot. Bonds3

About 2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine

2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine (PubChem CID 103192731) has the molecular formula C14H12BrF3N2O and a molecular weight of 361.16 g/mol. Its IUPAC name is 2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine
PubChem CID103192731
Molecular FormulaC14H12BrF3N2O
Molecular Weight361.16 g/mol
Exact Mass360.01
IUPAC Name2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine
SMILESCc1ccc(N)c(Nc2ccc(Br)cc2OC(F)(F)F)c1
InChIInChI=1S/C14H12BrF3N2O/c1-8-2-4-10(19)12(6-8)20-11-5-3-9(15)7-13(11)21-14(16,17)18/h2-7,20H,19H2,1H3
InChIKeyTVJBNZRGRAOOBH-UHFFFAOYSA-N
XLogP4.98
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 54.98
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-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine
CID 103192723
2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-6-methylpyridine-2,3-diamine
CID 103192737
4-bromo-2-N-(2,4-dimethylphenyl)benzene-1,2-diamine
CID 65343203
4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-6-methylpyrimidine-2,4-diamine
CID 103193728
4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine
CID 103193719
5-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 103193595
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
N-[4-bromo-2-(trifluoromethoxy)phenyl]-4,6-dichloro-1,3,5-triazin-2-amine
CID 103193533
4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-6-N-methylpyrimidine-4,6-diamine
CID 103193720
4-bromo-1-methyl-2-(trifluoromethoxy)benzene;ethane
CID 143646711
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethyl-4-methylimidazol-2-amine
CID 106583303
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine (CID 103192731) is 2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine is Cc1ccc(N)c(Nc2ccc(Br)cc2OC(F)(F)F)c1.
What is the InChIKey of 2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine?
The InChIKey is TVJBNZRGRAOOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O/c1-8-2-4-10(19)12(6-8)20-11-5-3-9(15)7-13(11)21-14(16,17)18/h2-7,20H,19H2,1H3.
What are the key properties of 2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine?
2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine has a molecular weight of 361.16 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 103192731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).