1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine

C14H13F3N2O — CID 63597669

IUPAC1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(NCc2ccc(F)cc2F)c(N)cc1F
InChIInChI=1S/C14H13F3N2O/c1-20-14-6-13(12(18)5-11(14)17)19-7-8-2-3-9(15)4-10(8)16/h2-6,19H,7,18H2,1H3
InChIKeyCETFGZGNHJCRDR-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.31
Rot. Bonds4

About 1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine

1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine (PubChem CID 63597669) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
PubChem CID63597669
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(NCc2ccc(F)cc2F)c(N)cc1F
InChIInChI=1S/C14H13F3N2O/c1-20-14-6-13(12(18)5-11(14)17)19-7-8-2-3-9(15)4-10(8)16/h2-6,19H,7,18H2,1H3
InChIKeyCETFGZGNHJCRDR-UHFFFAOYSA-N
XLogP3.31
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103291747
4-fluoro-2-N-[(5-fluoro-2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 115124144
4-ethoxy-5-fluoro-2-N-[(2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 63592499
4-fluoro-5-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259828
2-fluoro-5-methoxy-1-N-[(2-methoxyphenyl)methyl]benzene-1,4-diamine
CID 107258624
4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine
CID 62227743
4-fluoro-1-N-(4-fluoro-2-methylphenyl)-5-methoxybenzene-1,2-diamine
CID 63599579
2-fluoro-1-N-[(4-fluorophenyl)methyl]-5-methoxybenzene-1,4-diamine
CID 107258646
1-N-[2-(2,4-dichlorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598163
4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine
CID 104758804
4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine
CID 63599083
1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103460154

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine (CID 63597669) is 1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine is COc1cc(NCc2ccc(F)cc2F)c(N)cc1F.
What is the InChIKey of 1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The InChIKey is CETFGZGNHJCRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-20-14-6-13(12(18)5-11(14)17)19-7-8-2-3-9(15)4-10(8)16/h2-6,19H,7,18H2,1H3.
What are the key properties of 1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine has a molecular weight of 282.27 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 63597669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).