3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline

C15H13BrF3NO — CID 63463129

IUPAC3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESCc1ccc(NCc2ccc(OC(F)(F)F)cc2)cc1Br
InChIInChI=1S/C15H13BrF3NO/c1-10-2-5-12(8-14(10)16)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyMDTIBQPWGZZVSP-UHFFFAOYSA-N
MW360.17 g/mol
LogP5.27
Rot. Bonds4

About 3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline

3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline (PubChem CID 63463129) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
PubChem CID63463129
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Name3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESCc1ccc(NCc2ccc(OC(F)(F)F)cc2)cc1Br
InChIInChI=1S/C15H13BrF3NO/c1-10-2-5-12(8-14(10)16)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyMDTIBQPWGZZVSP-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.17
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065
N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 28557600
2-bromo-1-methyl-4-(trifluoromethoxy)benzene
CID 54333957
2-[4-[(3-bromo-4-methylanilino)methyl]phenoxy]acetamide
CID 63333006
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 29052780
2,6-dibromo-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107596990
2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid
CID 103251368
2-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-4-amine
CID 80523929
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline
CID 59820837
N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
CID 105401249

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
The IUPAC name of 3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline (CID 63463129) is 3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
The canonical SMILES for 3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline is Cc1ccc(NCc2ccc(OC(F)(F)F)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
The InChIKey is MDTIBQPWGZZVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c1-10-2-5-12(8-14(10)16)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3.
What are the key properties of 3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline has a molecular weight of 360.17 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 63463129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).