N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline

C13H9BrF3N — CID 62815003

IUPACN-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline
SMILESFc1cc(F)c(NCc2ccc(Br)cc2)cc1F
InChIInChI=1S/C13H9BrF3N/c14-9-3-1-8(2-4-9)7-18-13-6-11(16)10(15)5-12(13)17/h1-6,18H,7H2
InChIKeyXOMUGEQFHDVBLO-UHFFFAOYSA-N
MW316.12 g/mol
LogP4.48
Rot. Bonds3

About N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline

N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline (PubChem CID 62815003) has the molecular formula C13H9BrF3N and a molecular weight of 316.12 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline
PubChem CID62815003
Molecular FormulaC13H9BrF3N
Molecular Weight316.12 g/mol
Exact Mass314.99
IUPAC NameN-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline
SMILESFc1cc(F)c(NCc2ccc(Br)cc2)cc1F
InChIInChI=1S/C13H9BrF3N/c14-9-3-1-8(2-4-9)7-18-13-6-11(16)10(15)5-12(13)17/h1-6,18H,7H2
InChIKeyXOMUGEQFHDVBLO-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 62815004
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
N-[(3,4-dichlorophenyl)methyl]-2,4,5-trifluoroaniline
CID 63476489
4-[(2,4,5-trifluoroanilino)methyl]benzamide
CID 62815712
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
N-[(4-bromo-3-nitrophenyl)methyl]-2,4,5-trifluoroaniline
CID 62816584
5-bromo-N-[(4-cyclopropylphenyl)methyl]-2-fluoroaniline
CID 79979064
4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline
CID 113483233
N-[(4-bromophenyl)methyl]-2,6-difluoroaniline
CID 28879011
2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66407239
4-bromo-2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104821802
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline?
The IUPAC name of N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline (CID 62815003) is N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline is Fc1cc(F)c(NCc2ccc(Br)cc2)cc1F.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline?
The InChIKey is XOMUGEQFHDVBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N/c14-9-3-1-8(2-4-9)7-18-13-6-11(16)10(15)5-12(13)17/h1-6,18H,7H2.
What are the key properties of N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline?
N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline has a molecular weight of 316.12 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline is sourced from PubChem (CID 62815003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).