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

C13H8BrF4N — CID 28574347

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline
SMILESFc1ccc(Br)c(CNc2ccc(F)c(F)c2F)c1
InChIInChI=1S/C13H8BrF4N/c14-9-2-1-8(15)5-7(9)6-19-11-4-3-10(16)12(17)13(11)18/h1-5,19H,6H2
InChIKeyIJDIQSBVLSZRCE-UHFFFAOYSA-N
MW334.11 g/mol
LogP4.62
Rot. Bonds3

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

N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline (PubChem CID 28574347) has the molecular formula C13H8BrF4N and a molecular weight of 334.11 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline
PubChem CID28574347
Molecular FormulaC13H8BrF4N
Molecular Weight334.11 g/mol
Exact Mass332.98
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline
SMILESFc1ccc(Br)c(CNc2ccc(F)c(F)c2F)c1
InChIInChI=1S/C13H8BrF4N/c14-9-2-1-8(15)5-7(9)6-19-11-4-3-10(16)12(17)13(11)18/h1-5,19H,6H2
InChIKeyIJDIQSBVLSZRCE-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_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381942
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 28532250
3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]pyridin-4-amine
CID 113452010
N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline
CID 66161147
5-bromo-2-[(2-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 82707599
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263145
N-[(2-bromo-4-fluorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 63491887
4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 54902973
N-[(2-bromo-5-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726869
2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
CID 107694491
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate
CID 71747092

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline (CID 28574347) is N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline is Fc1ccc(Br)c(CNc2ccc(F)c(F)c2F)c1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline?
The InChIKey is IJDIQSBVLSZRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF4N/c14-9-2-1-8(15)5-7(9)6-19-11-4-3-10(16)12(17)13(11)18/h1-5,19H,6H2.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline?
N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-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-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline is sourced from PubChem (CID 28574347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).