1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine

C14H14ClFN2O — CID 107259169

IUPAC1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NCc2cccc(Cl)c2)c(F)cc1N
InChIInChI=1S/C14H14ClFN2O/c1-19-14-7-13(11(16)6-12(14)17)18-8-9-3-2-4-10(15)5-9/h2-7,18H,8,17H2,1H3
InChIKeyIWONEZZJESQGQM-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.68
Rot. Bonds4

About 1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine

1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine (PubChem CID 107259169) has the molecular formula C14H14ClFN2O and a molecular weight of 280.73 g/mol. Its IUPAC name is 1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
PubChem CID107259169
Molecular FormulaC14H14ClFN2O
Molecular Weight280.73 g/mol
Exact Mass280.08
IUPAC Name1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NCc2cccc(Cl)c2)c(F)cc1N
InChIInChI=1S/C14H14ClFN2O/c1-19-14-7-13(11(16)6-12(14)17)18-8-9-3-2-4-10(15)5-9/h2-7,18H,8,17H2,1H3
InChIKeyIWONEZZJESQGQM-UHFFFAOYSA-N
XLogP3.68
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.68
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-[(4-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258604
1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258625
2-fluoro-1-N-[(4-fluorophenyl)methyl]-5-methoxybenzene-1,4-diamine
CID 107258646
2-fluoro-5-methoxy-1-N-[(2-methoxyphenyl)methyl]benzene-1,4-diamine
CID 107258624
2-N-[(3-chlorophenyl)methyl]-4-fluorobenzene-1,2-diamine
CID 55086539
4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline
CID 166090636
2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83004452
2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83001192
1-N-(5-chloro-2-methylphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258741
N-[(3-chlorophenyl)methyl]-5-methoxy-2-methylpyridin-4-amine
CID 106660476
N-[(3-chlorophenyl)methyl]-2-methoxy-5-phenylaniline
CID 2245086
2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533701

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine?
The IUPAC name of 1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine (CID 107259169) is 1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine?
The canonical SMILES for 1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine is COc1cc(NCc2cccc(Cl)c2)c(F)cc1N.
What is the InChIKey of 1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine?
The InChIKey is IWONEZZJESQGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O/c1-19-14-7-13(11(16)6-12(14)17)18-8-9-3-2-4-10(15)5-9/h2-7,18H,8,17H2,1H3.
What are the key properties of 1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine?
1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine has a molecular weight of 280.73 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine is sourced from PubChem (CID 107259169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).