1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine

C15H16BrFN2O — CID 63592218

IUPAC1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(Nc2cccc(Br)c2)c(N)cc1F
InChIInChI=1S/C15H16BrFN2O/c1-2-6-20-15-9-14(13(18)8-12(15)17)19-11-5-3-4-10(16)7-11/h3-5,7-9,19H,2,6,18H2,1H3
InChIKeyNYVZKRIWFXULAY-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.70
Rot. Bonds5

About 1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine

1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine (PubChem CID 63592218) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
PubChem CID63592218
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(Nc2cccc(Br)c2)c(N)cc1F
InChIInChI=1S/C15H16BrFN2O/c1-2-6-20-15-9-14(13(18)8-12(15)17)19-11-5-3-4-10(16)7-11/h3-5,7-9,19H,2,6,18H2,1H3
InChIKeyNYVZKRIWFXULAY-UHFFFAOYSA-N
XLogP4.70
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.70
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-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63592219
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63593287
1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 107633706
1-N-(2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592569
4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 63600094
2-N-(2,5-dibromophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63594469
4-fluoro-1-N-[(2-fluorophenyl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592209
2-(5-bromo-2-fluorophenoxy)-5-fluoro-4-propoxyaniline
CID 114671713
4-ethoxy-5-fluoro-2-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 63592152
4-N-(2-bromo-6-fluorophenyl)-2-propoxybenzene-1,4-diamine
CID 107596748
2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 103477452
4-fluoro-1-N-hexan-3-yl-5-propoxybenzene-1,2-diamine
CID 63592455

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine (CID 63592218) is 1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine is CCCOc1cc(Nc2cccc(Br)c2)c(N)cc1F.
What is the InChIKey of 1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
The InChIKey is NYVZKRIWFXULAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-2-6-20-15-9-14(13(18)8-12(15)17)19-11-5-3-4-10(16)7-11/h3-5,7-9,19H,2,6,18H2,1H3.
What are the key properties of 1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine has a molecular weight of 339.21 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine is sourced from PubChem (CID 63592218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).