1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine

C15H14BrFN2O2 — CID 65018015

IUPAC1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine
SMILESNC(Cc1ccc(Br)cc1)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrFN2O2/c16-12-3-1-10(2-4-12)7-14(18)9-11-8-13(17)5-6-15(11)19(20)21/h1-6,8,14H,7,9,18H2
InChIKeyIMVNBVYQMGPQFX-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.61
Rot. Bonds5

About 1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine

1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine (PubChem CID 65018015) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine
PubChem CID65018015
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine
SMILESNC(Cc1ccc(Br)cc1)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrFN2O2/c16-12-3-1-10(2-4-12)7-14(18)9-11-8-13(17)5-6-15(11)19(20)21/h1-6,8,14H,7,9,18H2
InChIKeyIMVNBVYQMGPQFX-UHFFFAOYSA-N
XLogP3.61
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)propan-2-amine
CID 79556514
1-(5-fluoro-2-nitrophenyl)-4-methylpentan-2-amine
CID 65020156
1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine
CID 107353655
1-(5-fluoro-2-nitrophenyl)-3-(3-methylphenyl)propan-2-amine
CID 65017658
methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
CID 138688284
4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79533886
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
2-chloro-3-(5-fluoro-2-nitrophenyl)propanamide
CID 104513275
N-[(4-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376062
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66399693
1-(4-bromophenyl)-3-(5-chloro-2-fluorophenyl)propan-2-amine
CID 103048411

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine (CID 65018015) is 1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine is NC(Cc1ccc(Br)cc1)Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine?
The InChIKey is IMVNBVYQMGPQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c16-12-3-1-10(2-4-12)7-14(18)9-11-8-13(17)5-6-15(11)19(20)21/h1-6,8,14H,7,9,18H2.
What are the key properties of 1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine?
1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine has a molecular weight of 353.19 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine is sourced from PubChem (CID 65018015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).