1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene

C15H13ClFNO2 — CID 107350532

IUPAC1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CCC(Cl)c2ccccc2)c1F
InChIInChI=1S/C15H13ClFNO2/c16-13(11-5-2-1-3-6-11)10-9-12-7-4-8-14(15(12)17)18(19)20/h1-8,13H,9-10H2
InChIKeyYIWWGWKRPCJNGV-UHFFFAOYSA-N
MW293.73 g/mol
LogP4.65
Rot. Bonds5

About 1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene

1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene (PubChem CID 107350532) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.73 g/mol. Its IUPAC name is 1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene
PubChem CID107350532
Molecular FormulaC15H13ClFNO2
Molecular Weight293.73 g/mol
Exact Mass293.06
IUPAC Name1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CCC(Cl)c2ccccc2)c1F
InChIInChI=1S/C15H13ClFNO2/c16-13(11-5-2-1-3-6-11)10-9-12-7-4-8-14(15(12)17)18(19)20/h1-8,13H,9-10H2
InChIKeyYIWWGWKRPCJNGV-UHFFFAOYSA-N
XLogP4.65
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-3-cyclopropylpropyl)-2-fluoro-3-nitrobenzene
CID 107350564
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
N-ethyl-4-(2-fluoro-3-nitrophenyl)-1-methoxybutan-2-amine
CID 107350053
1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine
CID 107350066
1-cyclopentyl-3-(2-fluoro-3-nitrophenyl)propan-1-ol
CID 107350527
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
CID 159928766
CID 159928766
1-cyclopropyl-3-(2-fluoro-3-nitrophenyl)-N-methylpropan-1-amine
CID 107350060
1-(4-chloro-3-methylpentyl)-2-nitrobenzene
CID 63062823
1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene
CID 63017760
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene?
The IUPAC name of 1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene (CID 107350532) is 1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene?
The canonical SMILES for 1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene is O=[N+]([O-])c1cccc(CCC(Cl)c2ccccc2)c1F.
What is the InChIKey of 1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene?
The InChIKey is YIWWGWKRPCJNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c16-13(11-5-2-1-3-6-11)10-9-12-7-4-8-14(15(12)17)18(19)20/h1-8,13H,9-10H2.
What are the key properties of 1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene?
1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene has a molecular weight of 293.73 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene is sourced from PubChem (CID 107350532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).