3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine

C15H16ClFN2O — CID 80721719

IUPAC3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2cc(Cl)ccc2F)c1
InChIInChI=1S/C15H16ClFN2O/c1-2-5-20-13-8-11(18)7-12(9-13)19-15-6-10(16)3-4-14(15)17/h3-4,6-9,19H,2,5,18H2,1H3
InChIKeyCNWNXBXREACMPG-UHFFFAOYSA-N
MW294.76 g/mol
LogP4.59
Rot. Bonds5

About 3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine

3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine (PubChem CID 80721719) has the molecular formula C15H16ClFN2O and a molecular weight of 294.76 g/mol. Its IUPAC name is 3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine
PubChem CID80721719
Molecular FormulaC15H16ClFN2O
Molecular Weight294.76 g/mol
Exact Mass294.09
IUPAC Name3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2cc(Cl)ccc2F)c1
InChIInChI=1S/C15H16ClFN2O/c1-2-5-20-13-8-11(18)7-12(9-13)19-15-6-10(16)3-4-14(15)17/h3-4,6-9,19H,2,5,18H2,1H3
InChIKeyCNWNXBXREACMPG-UHFFFAOYSA-N
XLogP4.59
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 54.59
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-(2-fluoro-5-methoxyphenyl)-5-propoxybenzene-1,3-diamine
CID 80742705
3-N-(5-chloro-2-methoxyphenyl)-5-propoxybenzene-1,3-diamine
CID 80725424
3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 107571590
3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80721829
4-N-(5-chloro-2-fluorophenyl)-2-propoxybenzene-1,4-diamine
CID 63671478
3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine
CID 80723449
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80738657
3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 107596767
3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722261
3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
CID 80723697
3-N-(3-chloro-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107363634

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine (CID 80721719) is 3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(Nc2cc(Cl)ccc2F)c1.
What is the InChIKey of 3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine?
The InChIKey is CNWNXBXREACMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O/c1-2-5-20-13-8-11(18)7-12(9-13)19-15-6-10(16)3-4-14(15)17/h3-4,6-9,19H,2,5,18H2,1H3.
What are the key properties of 3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine?
3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine has a molecular weight of 294.76 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80721719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).