1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine

C15H16BrFN2O — CID 107634528

IUPAC1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine
SMILESCC(C)Oc1cccc(Nc2cc(F)ccc2Br)c1N
InChIInChI=1S/C15H16BrFN2O/c1-9(2)20-14-5-3-4-12(15(14)18)19-13-8-10(17)6-7-11(13)16/h3-9,19H,18H2,1-2H3
InChIKeyFFKZLFIEDOACKA-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.70
Rot. Bonds4

About 1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine

1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine (PubChem CID 107634528) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine
PubChem CID107634528
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine
SMILESCC(C)Oc1cccc(Nc2cc(F)ccc2Br)c1N
InChIInChI=1S/C15H16BrFN2O/c1-9(2)20-14-5-3-4-12(15(14)18)19-13-8-10(17)6-7-11(13)16/h3-9,19H,18H2,1-2H3
InChIKeyFFKZLFIEDOACKA-UHFFFAOYSA-N
XLogP4.70
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107634459
1-N-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine
CID 107609187
1-N-(3-chloro-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine
CID 107363730
2-amino-3-(2-bromo-5-fluoroanilino)benzoic acid
CID 107637907
1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63593995
3-N-(2-bromo-5-fluorophenyl)pyridine-2,3-diamine
CID 107634583
2-N-(2,5-dibromophenyl)-4-fluorobenzene-1,2-diamine
CID 55067874
1-N-(cyclobutylmethyl)-3-propan-2-yloxybenzene-1,2-diamine
CID 113393307
4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine
CID 107634431
4-fluoro-2-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 55067775
3-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 60789932
2-bromo-5-fluoro-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]aniline
CID 107633140

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine?
The IUPAC name of 1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine (CID 107634528) is 1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine is CC(C)Oc1cccc(Nc2cc(F)ccc2Br)c1N.
What is the InChIKey of 1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine?
The InChIKey is FFKZLFIEDOACKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-9(2)20-14-5-3-4-12(15(14)18)19-13-8-10(17)6-7-11(13)16/h3-9,19H,18H2,1-2H3.
What are the key properties of 1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine?
1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine has a molecular weight of 339.21 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine is sourced from PubChem (CID 107634528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).