N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline

C14H11BrF3N — CID 82818051

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2ccc(F)c(Br)c2)c1F
InChIInChI=1S/C14H11BrF3N/c1-8-2-4-12(17)14(13(8)18)19-7-9-3-5-11(16)10(15)6-9/h2-6,19H,7H2,1H3
InChIKeyXDXPQUYMIHJTFR-UHFFFAOYSA-N
MW330.15 g/mol
LogP4.79
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline

N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline (PubChem CID 82818051) has the molecular formula C14H11BrF3N and a molecular weight of 330.15 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
PubChem CID82818051
Molecular FormulaC14H11BrF3N
Molecular Weight330.15 g/mol
Exact Mass329.00
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2ccc(F)c(Br)c2)c1F
InChIInChI=1S/C14H11BrF3N/c1-8-2-4-12(17)14(13(8)18)19-7-9-3-5-11(16)10(15)6-9/h2-6,19H,7H2,1H3
InChIKeyXDXPQUYMIHJTFR-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline
CID 63448598
2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline
CID 28984078
N-[(4-chloro-3-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818227
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,6-difluoro-3-methylaniline
CID 82818653
N-[(3,4-dimethoxyphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82799891
N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline
CID 104797104
2,6-difluoro-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82815913
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline
CID 82819033
2,6-difluoro-3-methyl-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 82818771
2,6-difluoro-N-[[4-(methoxymethyl)phenyl]methyl]-3-methylaniline
CID 82815523
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline (CID 82818051) is N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline is Cc1ccc(F)c(NCc2ccc(F)c(Br)c2)c1F.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline?
The InChIKey is XDXPQUYMIHJTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N/c1-8-2-4-12(17)14(13(8)18)19-7-9-3-5-11(16)10(15)6-9/h2-6,19H,7H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline has a molecular weight of 330.15 g/mol, XLogP of 4.79, 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]-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 82818051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).