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

C15H14BrFN2O2 — CID 107353655

IUPAC1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine
SMILESNC(Cc1ccc(Br)cc1)Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C15H14BrFN2O2/c16-12-6-4-10(5-7-12)8-13(18)9-11-2-1-3-14(15(11)17)19(20)21/h1-7,13H,8-9,18H2
InChIKeySEBWNFZCPLQCNL-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.61
Rot. Bonds5

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

1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine (PubChem CID 107353655) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine
PubChem CID107353655
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine
SMILESNC(Cc1ccc(Br)cc1)Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C15H14BrFN2O2/c16-12-6-4-10(5-7-12)8-13(18)9-11-2-1-3-14(15(11)17)19(20)21/h1-7,13H,8-9,18H2
InChIKeySEBWNFZCPLQCNL-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-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine
CID 65018015
1-(4-bromophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylmethanamine
CID 107348163
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
1-(2-fluorophenyl)-3-(2-nitrophenyl)propan-2-amine
CID 65017800
1-(4-bromo-2-nitrophenyl)-3-(2-chlorophenyl)propan-2-amine
CID 114382734
CID 159928766
CID 159928766
1-(4-bromophenyl)-3-(2-chlorophenyl)propan-2-amine
CID 60818442
1-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)propan-2-amine
CID 79556514
1-(4-chlorophenyl)-3-(2,3-difluorophenyl)propan-2-amine
CID 62601232
1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine
CID 65017842
3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol
CID 107350511

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine (CID 107353655) is 1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine is NC(Cc1ccc(Br)cc1)Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine?
The InChIKey is SEBWNFZCPLQCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c16-12-6-4-10(5-7-12)8-13(18)9-11-2-1-3-14(15(11)17)19(20)21/h1-7,13H,8-9,18H2.
What are the key properties of 1-(4-bromophenyl)-3-(2-fluoro-3-nitrophenyl)propan-2-amine?
1-(4-bromophenyl)-3-(2-fluoro-3-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-(2-fluoro-3-nitrophenyl)propan-2-amine is sourced from PubChem (CID 107353655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).