1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine

C15H15F3N2O — CID 63599783

IUPAC1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(NCCc2cc(F)cc(F)c2)c(N)cc1F
InChIInChI=1S/C15H15F3N2O/c1-21-15-8-14(13(19)7-12(15)18)20-3-2-9-4-10(16)6-11(17)5-9/h4-8,20H,2-3,19H2,1H3
InChIKeyJRQIMCAJBVHUPK-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.35
Rot. Bonds5

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

1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine (PubChem CID 63599783) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
PubChem CID63599783
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(NCCc2cc(F)cc(F)c2)c(N)cc1F
InChIInChI=1S/C15H15F3N2O/c1-21-15-8-14(13(19)7-12(15)18)20-3-2-9-4-10(16)6-11(17)5-9/h4-8,20H,2-3,19H2,1H3
InChIKeyJRQIMCAJBVHUPK-UHFFFAOYSA-N
XLogP3.35
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.35
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

4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 63597655
4-fluoro-5-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259828
4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine
CID 116735859
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294
1-N-[2-(2,4-dichlorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598163
1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 114152744
4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
CID 106035876
4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine
CID 106324734
1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103460154
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
4-ethoxy-5-fluoro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 63593384

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine (CID 63599783) is 1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine is COc1cc(NCCc2cc(F)cc(F)c2)c(N)cc1F.
What is the InChIKey of 1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The InChIKey is JRQIMCAJBVHUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c1-21-15-8-14(13(19)7-12(15)18)20-3-2-9-4-10(16)6-11(17)5-9/h4-8,20H,2-3,19H2,1H3.
What are the key properties of 1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine has a molecular weight of 296.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 63599783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).