3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline

C14H12BrF2N — CID 154647942

IUPAC3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline
SMILESCc1c(N)cc(F)cc1Cc1ccc(F)cc1Br
InChIInChI=1S/C14H12BrF2N/c1-8-10(5-12(17)7-14(8)18)4-9-2-3-11(16)6-13(9)15/h2-3,5-7H,4,18H2,1H3
InChIKeyMJWQQHMVCVAHPJ-UHFFFAOYSA-N
MW312.16 g/mol
LogP4.21
Rot. Bonds2

About 3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline

3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline (PubChem CID 154647942) has the molecular formula C14H12BrF2N and a molecular weight of 312.16 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline
PubChem CID154647942
Molecular FormulaC14H12BrF2N
Molecular Weight312.16 g/mol
Exact Mass311.01
IUPAC Name3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline
SMILESCc1c(N)cc(F)cc1Cc1ccc(F)cc1Br
InChIInChI=1S/C14H12BrF2N/c1-8-10(5-12(17)7-14(8)18)4-9-2-3-11(16)6-13(9)15/h2-3,5-7H,4,18H2,1H3
InChIKeyMJWQQHMVCVAHPJ-UHFFFAOYSA-N
XLogP4.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline (CID 154647942) is 3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline is Cc1c(N)cc(F)cc1Cc1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline?
The InChIKey is MJWQQHMVCVAHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N/c1-8-10(5-12(17)7-14(8)18)4-9-2-3-11(16)6-13(9)15/h2-3,5-7H,4,18H2,1H3.
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline?
3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline has a molecular weight of 312.16 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline is sourced from PubChem (CID 154647942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).