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

C15H16BrFN2O — CID 63592219

IUPAC1-N-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
SMILESCC(C)Oc1cc(Nc2cccc(Br)c2)c(N)cc1F
InChIInChI=1S/C15H16BrFN2O/c1-9(2)20-15-8-14(13(18)7-12(15)17)19-11-5-3-4-10(16)6-11/h3-9,19H,18H2,1-2H3
InChIKeyXCMRAIMJWNVBTP-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.70
Rot. Bonds4

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

1-N-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine (PubChem CID 63592219) 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-propan-2-yloxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
PubChem CID63592219
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name1-N-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
SMILESCC(C)Oc1cc(Nc2cccc(Br)c2)c(N)cc1F
InChIInChI=1S/C15H16BrFN2O/c1-9(2)20-15-8-14(13(18)7-12(15)17)19-11-5-3-4-10(16)6-11/h3-9,19H,18H2,1-2H3
InChIKeyXCMRAIMJWNVBTP-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-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592218
1-N-(2-bromo-4-fluorophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63593995
4-fluoro-1-N-(2-methylphenyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63593460
4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 63600094
1-N-(3-chloro-5-fluorophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 107363630
1-N-(4-chloro-2-fluorophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63593134
1-N-(2-ethylphenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63593992
4-bromo-2-fluoro-N-(3-propan-2-yloxyphenyl)aniline
CID 67925820
2-N-(3-bromophenyl)-6-propan-2-yloxypyridine-2,5-diamine
CID 43261575
1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63591848
4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63592733
4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592243

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine?
The IUPAC name of 1-N-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine (CID 63592219) is 1-N-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine is CC(C)Oc1cc(Nc2cccc(Br)c2)c(N)cc1F.
What is the InChIKey of 1-N-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine?
The InChIKey is XCMRAIMJWNVBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-9(2)20-15-8-14(13(18)7-12(15)17)19-11-5-3-4-10(16)6-11/h3-9,19H,18H2,1-2H3.
What are the key properties of 1-N-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine?
1-N-(3-bromophenyl)-4-fluoro-5-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-(3-bromophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine is sourced from PubChem (CID 63592219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).