4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline

C14H11BrF3N — CID 55199010

IUPAC4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
SMILESCc1cc(Br)ccc1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H11BrF3N/c1-8-4-10(15)2-3-13(8)19-7-9-5-11(16)14(18)12(17)6-9/h2-6,19H,7H2,1H3
InChIKeyXZTFWNIBBPZYKI-UHFFFAOYSA-N
MW330.15 g/mol
LogP4.79
Rot. Bonds3

About 4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline

4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline (PubChem CID 55199010) has the molecular formula C14H11BrF3N and a molecular weight of 330.15 g/mol. Its IUPAC name is 4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
PubChem CID55199010
Molecular FormulaC14H11BrF3N
Molecular Weight330.15 g/mol
Exact Mass329.00
IUPAC Name4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
SMILESCc1cc(Br)ccc1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H11BrF3N/c1-8-4-10(15)2-3-13(8)19-7-9-5-11(16)14(18)12(17)6-9/h2-6,19H,7H2,1H3
InChIKeyXZTFWNIBBPZYKI-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-2-fluoroanilino)methyl]-2,6-dimethylphenol
CID 28932268
2-bromo-5-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 82761852
4-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 105370653
4-bromo-N-ethyl-2-methylaniline
CID 23053407
4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 107787508
4-bromo-2-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64554167
4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 43226476
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylaniline
CID 63445396
4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 43226477
6-chloro-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyridin-3-amine
CID 107266358
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
4-fluoro-3-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050571

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The IUPAC name of 4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline (CID 55199010) is 4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline is Cc1cc(Br)ccc1NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The InChIKey is XZTFWNIBBPZYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N/c1-8-4-10(15)2-3-13(8)19-7-9-5-11(16)14(18)12(17)6-9/h2-6,19H,7H2,1H3.
What are the key properties of 4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline?
4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline has a molecular weight of 330.15 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline is sourced from PubChem (CID 55199010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).