3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline

C14H12F3NO — CID 104791484

IUPAC3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
SMILESCOc1cccc(CNc2ccc(F)c(F)c2)c1F
InChIInChI=1S/C14H12F3NO/c1-19-13-4-2-3-9(14(13)17)8-18-10-5-6-11(15)12(16)7-10/h2-7,18H,8H2,1H3
InChIKeyKYKBUDAIPYVZDP-UHFFFAOYSA-N
MW267.25 g/mol
LogP3.72
Rot. Bonds4

About 3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline

3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline (PubChem CID 104791484) has the molecular formula C14H12F3NO and a molecular weight of 267.25 g/mol. Its IUPAC name is 3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
PubChem CID104791484
Molecular FormulaC14H12F3NO
Molecular Weight267.25 g/mol
Exact Mass267.09
IUPAC Name3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
SMILESCOc1cccc(CNc2ccc(F)c(F)c2)c1F
InChIInChI=1S/C14H12F3NO/c1-19-13-4-2-3-9(14(13)17)8-18-10-5-6-11(15)12(16)7-10/h2-7,18H,8H2,1H3
InChIKeyKYKBUDAIPYVZDP-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylaniline
CID 104791781
4-chloro-3-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791660
3,5-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791512
4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104794881
N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline
CID 104791450
2,6-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791540
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 43410818
4-chloro-2-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791665
N-[(2,3-dimethoxyphenyl)methyl]-4-fluoro-3-methylaniline
CID 62810743
4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide
CID 104791467
N-[(2-bromo-3-fluorophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114839488
4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline (CID 104791484) is 3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline is COc1cccc(CNc2ccc(F)c(F)c2)c1F.
What is the InChIKey of 3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline?
The InChIKey is KYKBUDAIPYVZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO/c1-19-13-4-2-3-9(14(13)17)8-18-10-5-6-11(15)12(16)7-10/h2-7,18H,8H2,1H3.
What are the key properties of 3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline?
3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline has a molecular weight of 267.25 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 104791484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).