N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline

C13H8BrF4N — CID 62809903

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline
SMILESFc1cc(F)c(F)c(NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H8BrF4N/c14-9-3-7(1-2-10(9)16)6-19-12-5-8(15)4-11(17)13(12)18/h1-5,19H,6H2
InChIKeyKOYPYMINFGXNFH-UHFFFAOYSA-N
MW334.11 g/mol
LogP4.62
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline

N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline (PubChem CID 62809903) has the molecular formula C13H8BrF4N and a molecular weight of 334.11 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline
PubChem CID62809903
Molecular FormulaC13H8BrF4N
Molecular Weight334.11 g/mol
Exact Mass332.98
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline
SMILESFc1cc(F)c(F)c(NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H8BrF4N/c14-9-3-7(1-2-10(9)16)6-19-12-5-8(15)4-11(17)13(12)18/h1-5,19H,6H2
InChIKeyKOYPYMINFGXNFH-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 54.62
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

2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645876
N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55193721
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789
N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline
CID 66161147
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-iodoaniline
CID 114258758
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
2-bromo-4-[(2,5-difluoroanilino)methyl]phenol
CID 63045325
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818051
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
N-[(4-ethoxyphenyl)methyl]-2,3,5-trifluoroaniline
CID 62810857

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline (CID 62809903) is N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline is Fc1cc(F)c(F)c(NCc2ccc(F)c(Br)c2)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline?
The InChIKey is KOYPYMINFGXNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF4N/c14-9-3-7(1-2-10(9)16)6-19-12-5-8(15)4-11(17)13(12)18/h1-5,19H,6H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline has a molecular weight of 334.11 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline is sourced from PubChem (CID 62809903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).