1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene

C11H11ClFNO2 — CID 63352830

IUPAC1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1CC(Cl)C1CC1
InChIInChI=1S/C11H11ClFNO2/c12-10(7-1-2-7)5-8-3-4-9(13)6-11(8)14(15)16/h3-4,6-7,10H,1-2,5H2
InChIKeyPBNXYHAIAQMVBX-UHFFFAOYSA-N
MW243.66 g/mol
LogP3.29
Rot. Bonds4

About 1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene

1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene (PubChem CID 63352830) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is 1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene
PubChem CID63352830
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC Name1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1CC(Cl)C1CC1
InChIInChI=1S/C11H11ClFNO2/c12-10(7-1-2-7)5-8-3-4-9(13)6-11(8)14(15)16/h3-4,6-7,10H,1-2,5H2
InChIKeyPBNXYHAIAQMVBX-UHFFFAOYSA-N
XLogP3.29
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 53.29
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-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene
CID 63353069
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
2-(4-chloro-2-nitrophenyl)-1-cyclopropylethanol
CID 63353057
8-(2-chloro-2-cyclopropylethyl)-5-nitroquinoline
CID 63352924
2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide
CID 104513119
1-(3-chloro-3-cyclopropylpropyl)-2-fluoro-3-nitrobenzene
CID 107350564
5-(2-chloro-2-cyclopropylethyl)-8-nitroquinoline
CID 55189970
(S)-cyclopropyl-(4-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225655
1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol
CID 63296533
1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one
CID 170836910
2-(2-chloro-2-cyclopropylethyl)-3-nitropyridine
CID 63353206
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene?
The IUPAC name of 1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene (CID 63352830) is 1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene.
What is the SMILES notation for 1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene?
The canonical SMILES for 1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene is O=[N+]([O-])c1cc(F)ccc1CC(Cl)C1CC1.
What is the InChIKey of 1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene?
The InChIKey is PBNXYHAIAQMVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2/c12-10(7-1-2-7)5-8-3-4-9(13)6-11(8)14(15)16/h3-4,6-7,10H,1-2,5H2.
What are the key properties of 1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene?
1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene has a molecular weight of 243.66 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene is sourced from PubChem (CID 63352830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).