4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine

C16H13ClFN3O — CID 141004590

IUPAC4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine
SMILESCOc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1N
InChIInChI=1S/C16H13ClFN3O/c1-22-16-8-15-10(7-13(16)19)14(4-5-20-15)21-9-2-3-12(18)11(17)6-9/h2-8H,19H2,1H3,(H,20,21)
InChIKeyKRNQAESEEIGNBQ-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.36
Rot. Bonds3

About 4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine (PubChem CID 141004590) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine
PubChem CID141004590
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine
SMILESCOc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1N
InChIInChI=1S/C16H13ClFN3O/c1-22-16-8-15-10(7-13(16)19)14(4-5-20-15)21-9-2-3-12(18)11(17)6-9/h2-8H,19H2,1H3,(H,20,21)
InChIKeyKRNQAESEEIGNBQ-UHFFFAOYSA-N
XLogP4.36
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinolin-4-amine
CID 24999709
1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea
CID 175042827
1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 141482444
1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea
CID 141482445
1-N-(3-chloro-4-methoxyphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258678
N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinolin-4-amine
CID 161322524
4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
4-(3-chloroanilino)-7-methoxyquinolin-6-ol
CID 25000015
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
CID 66584139
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
CID 114837240
3-chloro-4-fluoro-N-(5-fluoro-2-methoxyphenyl)aniline
CID 82536190

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine (CID 141004590) is 4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine is COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1N.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine?
The InChIKey is KRNQAESEEIGNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c1-22-16-8-15-10(7-13(16)19)14(4-5-20-15)21-9-2-3-12(18)11(17)6-9/h2-8H,19H2,1H3,(H,20,21).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine has a molecular weight of 317.75 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine is sourced from PubChem (CID 141004590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).