4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine

C14H14ClFN2O — CID 66078169

IUPAC4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine
SMILESCOc1ccc(C)cc1Nc1cc(F)c(Cl)cc1N
InChIInChI=1S/C14H14ClFN2O/c1-8-3-4-14(19-2)13(5-8)18-12-7-10(16)9(15)6-11(12)17/h3-7,18H,17H2,1-2H3
InChIKeyNPSSOZGNRSNAEK-UHFFFAOYSA-N
MW280.73 g/mol
LogP4.12
Rot. Bonds3

About 4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine

4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine (PubChem CID 66078169) has the molecular formula C14H14ClFN2O and a molecular weight of 280.73 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine
PubChem CID66078169
Molecular FormulaC14H14ClFN2O
Molecular Weight280.73 g/mol
Exact Mass280.08
IUPAC Name4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine
SMILESCOc1ccc(C)cc1Nc1cc(F)c(Cl)cc1N
InChIInChI=1S/C14H14ClFN2O/c1-8-3-4-14(19-2)13(5-8)18-12-7-10(16)9(15)6-11(12)17/h3-7,18H,17H2,1-2H3
InChIKeyNPSSOZGNRSNAEK-UHFFFAOYSA-N
XLogP4.12
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 54.12
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

2-chloro-4-N-(2-methoxy-5-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554504
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
CID 114837240
1-N-(5-chloro-2-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589872
2,6-difluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,4-diamine
CID 54902891
2-N-(2-methoxy-4,5-dimethylphenyl)-4-methylbenzene-1,2-diamine
CID 115126204
4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66078362
1-N-(3-fluoro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine
CID 43380700
1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077776
1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589840
2-(2-aminoethyl)-3-fluoro-N-(2-methoxy-5-methylphenyl)aniline
CID 95476937
6-N-(2,4-dichlorophenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541920
1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077387

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine (CID 66078169) is 4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine is COc1ccc(C)cc1Nc1cc(F)c(Cl)cc1N.
What is the InChIKey of 4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine?
The InChIKey is NPSSOZGNRSNAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O/c1-8-3-4-14(19-2)13(5-8)18-12-7-10(16)9(15)6-11(12)17/h3-7,18H,17H2,1-2H3.
What are the key properties of 4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine has a molecular weight of 280.73 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 66078169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).