(2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate

C15H18FNO4 — CID 61340660

IUPAC(2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate
SMILESCCC1CCCCC1OC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H18FNO4/c1-2-10-5-3-4-6-14(10)21-15(18)12-9-11(17(19)20)7-8-13(12)16/h7-10,14H,2-6H2,1H3
InChIKeyGKDGMYDLODPYEA-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.86
Rot. Bonds4

About (2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate

(2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate (PubChem CID 61340660) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate
PubChem CID61340660
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name(2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate
SMILESCCC1CCCCC1OC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H18FNO4/c1-2-10-5-3-4-6-14(10)21-15(18)12-9-11(17(19)20)7-8-13(12)16/h7-10,14H,2-6H2,1H3
InChIKeyGKDGMYDLODPYEA-UHFFFAOYSA-N
XLogP3.86
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate
CID 63540450
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
(2-ethylcyclohexyl) 2-acetylbenzoate
CID 123724053
N-cyclopropyl-N-ethyl-2-fluoro-5-nitrobenzamide
CID 43377587
(2-methylcyclohexyl) 2-amino-4-nitrobenzoate
CID 63110730
5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid
CID 107881104
(2-ethylcyclohexyl) 4-methylbenzoate
CID 577069
(2-ethylcyclohexyl) 2-amino-3-methylbenzoate
CID 63446967
(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate
CID 61308311
N-cyclopentyl-N-ethyl-2-fluoro-4-nitrobenzamide
CID 87024573
N-(3-cyclopentylpropyl)-2-fluoro-5-nitrobenzamide
CID 106013508
[(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate
CID 44724520

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate?
The IUPAC name of (2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate (CID 61340660) is (2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate.
What is the SMILES notation for (2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate?
The canonical SMILES for (2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate is CCC1CCCCC1OC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate?
The InChIKey is GKDGMYDLODPYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-2-10-5-3-4-6-14(10)21-15(18)12-9-11(17(19)20)7-8-13(12)16/h7-10,14H,2-6H2,1H3.
What are the key properties of (2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate?
(2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate has a molecular weight of 295.31 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate is sourced from PubChem (CID 61340660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).