1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine

C14H14ClFN2O — CID 103589840

IUPAC1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCOc1ccc(Nc2cc(C)c(F)cc2N)cc1Cl
InChIInChI=1S/C14H14ClFN2O/c1-8-5-13(12(17)7-11(8)16)18-9-3-4-14(19-2)10(15)6-9/h3-7,18H,17H2,1-2H3
InChIKeyRADKBPNHAVQYKR-UHFFFAOYSA-N
MW280.73 g/mol
LogP4.12
Rot. Bonds3

About 1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine

1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 103589840) has the molecular formula C14H14ClFN2O and a molecular weight of 280.73 g/mol. Its IUPAC name is 1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
PubChem CID103589840
Molecular FormulaC14H14ClFN2O
Molecular Weight280.73 g/mol
Exact Mass280.08
IUPAC Name1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCOc1ccc(Nc2cc(C)c(F)cc2N)cc1Cl
InChIInChI=1S/C14H14ClFN2O/c1-8-5-13(12(17)7-11(8)16)18-9-3-4-14(19-2)10(15)6-9/h3-7,18H,17H2,1-2H3
InChIKeyRADKBPNHAVQYKR-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

1-N-(3-chloro-4-methoxyphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258678
2-N-(3-chloro-4-methoxyphenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83004208
1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102
1-N-(5-chloro-2-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589872
3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 55091841
4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
CID 116735679
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
CID 114837240
4-N-(3-chloro-4-methoxyphenyl)-2-methoxybenzene-1,4-diamine
CID 55233537
1-N-(3,5-dichlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589866
2-fluoro-5-methoxy-1-N-(4-methoxy-3-methylphenyl)benzene-1,4-diamine
CID 107258978
1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598167
2-N-(3-chloro-4-methoxyphenyl)-3-methylbenzene-1,2-diamine
CID 113333668

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine (CID 103589840) is 1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine is COc1ccc(Nc2cc(C)c(F)cc2N)cc1Cl.
What is the InChIKey of 1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is RADKBPNHAVQYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O/c1-8-5-13(12(17)7-11(8)16)18-9-3-4-14(19-2)10(15)6-9/h3-7,18H,17H2,1-2H3.
What are the key properties of 1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-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 1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 103589840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).