2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline

C14H11BrF3NO — CID 168905591

IUPAC2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCc1cc(Br)c(N)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11BrF3NO/c1-8-6-12(15)13(19)7-11(8)9-2-4-10(5-3-9)20-14(16,17)18/h2-7H,19H2,1H3
InChIKeyOJPWYSKJXCEANA-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.91
Rot. Bonds2

About 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline

2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 168905591) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID168905591
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCc1cc(Br)c(N)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11BrF3NO/c1-8-6-12(15)13(19)7-11(8)9-2-4-10(5-3-9)20-14(16,17)18/h2-7H,19H2,1H3
InChIKeyOJPWYSKJXCEANA-UHFFFAOYSA-N
XLogP4.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibromo-7-methoxy-9H-fluoren-2-amine
CID 277060
4'-Methoxy-6-methyl-(1,1'-biphenyl)-3-amine
CID 39231644
4'-Trifluoromethoxy-biphenyl-3-ylamine
CID 2760726
4'-Trifluoromethoxy-biphenyl-4-ylamine
CID 2760727
2-Bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene
CID 20824708
2-[5-Bromo-2-(trifluoromethoxy)phenyl]aniline
CID 23626511
2-Methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-4-amine
CID 54912465
4-Methyl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 55202126
4-[[3-(3-Bromophenyl)-2-fluoro-4-methoxyphenyl]methyl]aniline
CID 57703720
4'-Methoxy-2-(trifluoromethyl)-[1,1'-biphenyl]-4-amine
CID 58876883
2-Methyl-3'-(trifluoromethoxy)-[1,1'-biphenyl]-4-amine
CID 62918737
3-Bromo-5-fluoro-4'-methoxy-[1,1'-biphenyl]-2-amine
CID 67199769

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline (CID 168905591) is 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline is Cc1cc(Br)c(N)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is OJPWYSKJXCEANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c1-8-6-12(15)13(19)7-11(8)9-2-4-10(5-3-9)20-14(16,17)18/h2-7H,19H2,1H3.
What are the key properties of 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline?
2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 346.15 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 168905591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).