3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine

C13H10F4N2O — CID 107643367

IUPAC3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine
SMILESCOc1cccc(Nc2c(F)c(F)cc(F)c2F)c1N
InChIInChI=1S/C13H10F4N2O/c1-20-9-4-2-3-8(12(9)18)19-13-10(16)6(14)5-7(15)11(13)17/h2-5,19H,18H2,1H3
InChIKeyWQQFOGKVJXRNJD-UHFFFAOYSA-N
MW286.23 g/mol
LogP3.58
Rot. Bonds3

About 3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine

3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine (PubChem CID 107643367) has the molecular formula C13H10F4N2O and a molecular weight of 286.23 g/mol. Its IUPAC name is 3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine
PubChem CID107643367
Molecular FormulaC13H10F4N2O
Molecular Weight286.23 g/mol
Exact Mass286.07
IUPAC Name3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine
SMILESCOc1cccc(Nc2c(F)c(F)cc(F)c2F)c1N
InChIInChI=1S/C13H10F4N2O/c1-20-9-4-2-3-8(12(9)18)19-13-10(16)6(14)5-7(15)11(13)17/h2-5,19H,18H2,1H3
InChIKeyWQQFOGKVJXRNJD-UHFFFAOYSA-N
XLogP3.58
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-N-(2-fluorophenyl)-3-methoxybenzene-1,2-diamine
CID 113392493
1-N-(4-fluoro-3-methoxyphenyl)-3-methoxybenzene-1,2-diamine
CID 114837261
2-fluoro-5-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,4-diamine
CID 107643379
1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine
CID 107634287
1-N-(3,4-dimethoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 60783176
1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 82858496
3-fluoro-1-N-(4-methoxy-2,3-dimethylphenyl)benzene-1,2-diamine
CID 115126986
3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine
CID 106328150
2,6-dimethoxyaniline;ethane
CID 145233133
1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine
CID 87747346
4-chloro-3-fluoro-2-N-(2-methoxyphenyl)benzene-1,2-diamine
CID 114271071
2-fluoro-6-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
CID 107644915

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine?
The IUPAC name of 3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine (CID 107643367) is 3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine?
The canonical SMILES for 3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine is COc1cccc(Nc2c(F)c(F)cc(F)c2F)c1N.
What is the InChIKey of 3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine?
The InChIKey is WQQFOGKVJXRNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O/c1-20-9-4-2-3-8(12(9)18)19-13-10(16)6(14)5-7(15)11(13)17/h2-5,19H,18H2,1H3.
What are the key properties of 3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine?
3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine has a molecular weight of 286.23 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 107643367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).