N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline

C14H12BrF2N — CID 163738247

IUPACN-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline
SMILESCc1ccc(Br)c(F)c1CNc1ccc(F)cc1
InChIInChI=1S/C14H12BrF2N/c1-9-2-7-13(15)14(17)12(9)8-18-11-5-3-10(16)4-6-11/h2-7,18H,8H2,1H3
InChIKeyLFNODKNNZVGPRV-UHFFFAOYSA-N
MW312.16 g/mol
LogP4.65
Rot. Bonds3

About N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline

N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline (PubChem CID 163738247) has the molecular formula C14H12BrF2N and a molecular weight of 312.16 g/mol. Its IUPAC name is N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline
PubChem CID163738247
Molecular FormulaC14H12BrF2N
Molecular Weight312.16 g/mol
Exact Mass311.01
IUPAC NameN-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline
SMILESCc1ccc(Br)c(F)c1CNc1ccc(F)cc1
InChIInChI=1S/C14H12BrF2N/c1-9-2-7-13(15)14(17)12(9)8-18-11-5-3-10(16)4-6-11/h2-7,18H,8H2,1H3
InChIKeyLFNODKNNZVGPRV-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline?
The IUPAC name of N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline (CID 163738247) is N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline?
The canonical SMILES for N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline is Cc1ccc(Br)c(F)c1CNc1ccc(F)cc1.
What is the InChIKey of N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline?
The InChIKey is LFNODKNNZVGPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N/c1-9-2-7-13(15)14(17)12(9)8-18-11-5-3-10(16)4-6-11/h2-7,18H,8H2,1H3.
What are the key properties of N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline?
N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline has a molecular weight of 312.16 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluoro-6-methylphenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 163738247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).