1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine

C15H15BrClFN2O — CID 63593287

IUPAC1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(Nc2ccc(Br)cc2Cl)c(N)cc1F
InChIInChI=1S/C15H15BrClFN2O/c1-2-5-21-15-8-14(12(19)7-11(15)18)20-13-4-3-9(16)6-10(13)17/h3-4,6-8,20H,2,5,19H2,1H3
InChIKeyZSKOHLORRMTMRU-UHFFFAOYSA-N
MW373.65 g/mol
LogP5.36
Rot. Bonds5

About 1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine

1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine (PubChem CID 63593287) has the molecular formula C15H15BrClFN2O and a molecular weight of 373.65 g/mol. Its IUPAC name is 1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
PubChem CID63593287
Molecular FormulaC15H15BrClFN2O
Molecular Weight373.65 g/mol
Exact Mass372.00
IUPAC Name1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(Nc2ccc(Br)cc2Cl)c(N)cc1F
InChIInChI=1S/C15H15BrClFN2O/c1-2-5-21-15-8-14(12(19)7-11(15)18)20-13-4-3-9(16)6-10(13)17/h3-4,6-8,20H,2,5,19H2,1H3
InChIKeyZSKOHLORRMTMRU-UHFFFAOYSA-N
XLogP5.36
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.65
LogP ≤ 55.36
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-(2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592569
1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592218
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589913
1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 107633706
1-N-(4-bromo-2-chlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258759
2-N-(2,5-dibromophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63594469
2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 107786999
4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile
CID 107807032
2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 103477452
2-(5-bromo-2-fluorophenoxy)-5-fluoro-4-propoxyaniline
CID 114671713
1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 43349543
2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline
CID 63592470

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine (CID 63593287) is 1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine is CCCOc1cc(Nc2ccc(Br)cc2Cl)c(N)cc1F.
What is the InChIKey of 1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
The InChIKey is ZSKOHLORRMTMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClFN2O/c1-2-5-21-15-8-14(12(19)7-11(15)18)20-13-4-3-9(16)6-10(13)17/h3-4,6-8,20H,2,5,19H2,1H3.
What are the key properties of 1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine has a molecular weight of 373.65 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine is sourced from PubChem (CID 63593287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).