2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine

C14H12BrF3N2O — CID 107335791

IUPAC2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H12BrF3N2O/c1-8-3-2-4-11(19)13(8)20-9-5-6-12(10(15)7-9)21-14(16,17)18/h2-7,20H,19H2,1H3
InChIKeyRMXXGGIFPRPDSG-UHFFFAOYSA-N
MW361.16 g/mol
LogP4.98
Rot. Bonds3

About 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine

2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine (PubChem CID 107335791) has the molecular formula C14H12BrF3N2O and a molecular weight of 361.16 g/mol. Its IUPAC name is 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine
PubChem CID107335791
Molecular FormulaC14H12BrF3N2O
Molecular Weight361.16 g/mol
Exact Mass360.01
IUPAC Name2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H12BrF3N2O/c1-8-3-2-4-11(19)13(8)20-9-5-6-12(10(15)7-9)21-14(16,17)18/h2-7,20H,19H2,1H3
InChIKeyRMXXGGIFPRPDSG-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

2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-6-methylpyridine-2,5-diamine
CID 107335763
2-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 115125595
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
2-N-(3-chloro-4-methoxyphenyl)-3-methylbenzene-1,2-diamine
CID 113333668
2-N-(4-ethoxy-3-methylphenyl)-3-methylbenzene-1,2-diamine
CID 115125939
1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine
CID 107335757
2-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-2,5-diamine
CID 107335782
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
4-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 107336858
N-[3-bromo-4-(trifluoromethoxy)phenyl]-6-chloropyridin-2-amine
CID 107336659
3-N-[3-bromo-4-(trifluoromethoxy)phenyl]pyrazine-2,3-diamine
CID 107336862
2-methyl-4-N-[3-(trifluoromethoxy)phenyl]benzene-1,4-diamine
CID 43436320

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine (CID 107335791) is 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine is Cc1cccc(N)c1Nc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine?
The InChIKey is RMXXGGIFPRPDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O/c1-8-3-2-4-11(19)13(8)20-9-5-6-12(10(15)7-9)21-14(16,17)18/h2-7,20H,19H2,1H3.
What are the key properties of 2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine?
2-N-[3-bromo-4-(trifluoromethoxy)phenyl]-3-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-[3-bromo-4-(trifluoromethoxy)phenyl]-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 107335791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).