3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline

C14H12BrF2N — CID 107582170

IUPAC3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline
SMILESCc1cc(Br)cc(NCc2c(F)cccc2F)c1
InChIInChI=1S/C14H12BrF2N/c1-9-5-10(15)7-11(6-9)18-8-12-13(16)3-2-4-14(12)17/h2-7,18H,8H2,1H3
InChIKeyDCOVRUBAGPCNKX-UHFFFAOYSA-N
MW312.16 g/mol
LogP4.65
Rot. Bonds3

About 3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline

3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline (PubChem CID 107582170) has the molecular formula C14H12BrF2N and a molecular weight of 312.16 g/mol. Its IUPAC name is 3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline
PubChem CID107582170
Molecular FormulaC14H12BrF2N
Molecular Weight312.16 g/mol
Exact Mass311.01
IUPAC Name3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline
SMILESCc1cc(Br)cc(NCc2c(F)cccc2F)c1
InChIInChI=1S/C14H12BrF2N/c1-9-5-10(15)7-11(6-9)18-8-12-13(16)3-2-4-14(12)17/h2-7,18H,8H2,1H3
InChIKeyDCOVRUBAGPCNKX-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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Related Compounds

3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 107582495
N-[(2-chloro-6-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 79054634
N-[(2,6-difluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55118977
N-[(2,6-difluorophenyl)methyl]-3,5-dimethoxyaniline
CID 23848155
3-bromo-N-[(2-ethylphenyl)methyl]-5-methylaniline
CID 107582552
3-bromo-N-(2,2-difluoroethyl)-5-methylaniline
CID 107583058
N-(3-bromo-5-methylphenyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 107583887
2-chloro-N-[(2,6-difluorophenyl)methyl]-4-methylaniline
CID 28967830
3-bromo-N-[(2,4-dimethylphenyl)methyl]-5-methylaniline
CID 107582067
3-chloro-N-[(2,6-difluorophenyl)methyl]-5-fluoroaniline
CID 107363892
3-bromo-5-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104938204
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline
CID 104937892

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline?
The IUPAC name of 3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline (CID 107582170) is 3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline.
What is the SMILES notation for 3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline?
The canonical SMILES for 3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline is Cc1cc(Br)cc(NCc2c(F)cccc2F)c1.
What is the InChIKey of 3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline?
The InChIKey is DCOVRUBAGPCNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N/c1-9-5-10(15)7-11(6-9)18-8-12-13(16)3-2-4-14(12)17/h2-7,18H,8H2,1H3.
What are the key properties of 3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline?
3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline 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 3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline is sourced from PubChem (CID 107582170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).