1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene

C12H13ClFNO2 — CID 112649037

IUPAC1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)cc(CCC(Cl)C2CC2)c1
InChIInChI=1S/C12H13ClFNO2/c13-12(9-2-3-9)4-1-8-5-10(14)7-11(6-8)15(16)17/h5-7,9,12H,1-4H2
InChIKeyOOLFJXSDCHBAKZ-UHFFFAOYSA-N
MW257.69 g/mol
LogP3.68
Rot. Bonds5

About 1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene

1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene (PubChem CID 112649037) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene
PubChem CID112649037
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)cc(CCC(Cl)C2CC2)c1
InChIInChI=1S/C12H13ClFNO2/c13-12(9-2-3-9)4-1-8-5-10(14)7-11(6-8)15(16)17/h5-7,9,12H,1-4H2
InChIKeyOOLFJXSDCHBAKZ-UHFFFAOYSA-N
XLogP3.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 53.68
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)-3-methoxy-5-nitrobenzene
CID 81166721
1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
CID 112649000
1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
CID 112648964
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007
1-(3-fluoro-5-nitrophenyl)hexan-3-amine
CID 112647976
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
1-cyclopentyl-3-(3-fluoro-5-nitrophenyl)propan-1-one
CID 113390081
1-(3-chloro-3-cyclopropylpropyl)-2-fluoro-3-nitrobenzene
CID 107350564
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine
CID 116652776
4-(3-chloro-3-cyclopropylpropyl)-1,2-difluorobenzene
CID 64506874
4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
CID 115980842
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylcyclopentan-1-amine
CID 112646753

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene?
The IUPAC name of 1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene (CID 112649037) is 1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene?
The canonical SMILES for 1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene is O=[N+]([O-])c1cc(F)cc(CCC(Cl)C2CC2)c1.
What is the InChIKey of 1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene?
The InChIKey is OOLFJXSDCHBAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-12(9-2-3-9)4-1-8-5-10(14)7-11(6-8)15(16)17/h5-7,9,12H,1-4H2.
What are the key properties of 1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene?
1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene has a molecular weight of 257.69 g/mol, XLogP of 3.68, 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-cyclopropylpropyl)-3-fluoro-5-nitrobenzene is sourced from PubChem (CID 112649037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).