3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine

C13H12F2N2O — CID 80722910

IUPAC3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H12F2N2O/c1-18-11-5-8(16)4-10(6-11)17-9-2-3-12(14)13(15)7-9/h2-7,17H,16H2,1H3
InChIKeySDPHRHPKSNHWIZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP3.30
Rot. Bonds3

About 3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine

3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine (PubChem CID 80722910) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine
PubChem CID80722910
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H12F2N2O/c1-18-11-5-8(16)4-10(6-11)17-9-2-3-12(14)13(15)7-9/h2-7,17H,16H2,1H3
InChIKeySDPHRHPKSNHWIZ-UHFFFAOYSA-N
XLogP3.30
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 53.30
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

3-N-(3,4-difluorophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723054
5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile
CID 80739754
5-methoxy-3-N-(3-methoxyphenyl)benzene-1,3-diamine
CID 80722123
5-methoxy-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-diamine
CID 80723073
5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 80722727
3-N-(3,5-dimethoxyphenyl)benzene-1,3-diamine
CID 43132798
3-N-(5-fluoro-2-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 80722407
3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 107581916
5-methoxy-3-N-(2-methoxyphenyl)benzene-1,3-diamine
CID 80722898
3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine
CID 80762616
3,4,5-trifluoro-N-(4-methoxyphenyl)aniline
CID 52951070
5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile
CID 80739405

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine (CID 80722910) is 3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine?
The InChIKey is SDPHRHPKSNHWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O/c1-18-11-5-8(16)4-10(6-11)17-9-2-3-12(14)13(15)7-9/h2-7,17H,16H2,1H3.
What are the key properties of 3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine?
3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine has a molecular weight of 250.25 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 80722910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).