(4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate

C14H15F2NO4 — CID 107123598

IUPAC(4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate
SMILESCC1CCC(OC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C14H15F2NO4/c1-8-2-4-9(5-3-8)21-14(18)12-10(15)6-7-11(13(12)16)17(19)20/h6-9H,2-5H2,1H3
InChIKeyPUKADQWGQIEBEO-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.61
Rot. Bonds3

About (4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate

(4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate (PubChem CID 107123598) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate
PubChem CID107123598
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name(4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate
SMILESCC1CCC(OC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C14H15F2NO4/c1-8-2-4-9(5-3-8)21-14(18)12-10(15)6-7-11(13(12)16)17(19)20/h6-9H,2-5H2,1H3
InChIKeyPUKADQWGQIEBEO-UHFFFAOYSA-N
XLogP3.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.61
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

oxan-4-yl 2,6-difluoro-3-nitrobenzoate
CID 107123586
ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate
CID 162127312
2,6-difluoro-3-nitrobenzamide
CID 2780101
oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate
CID 103741476
(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 60674778
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103740035
1-(2,6-difluoro-3-nitrophenyl)ethanimine
CID 118580071
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
N-cyclopentyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 107121802

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate?
The IUPAC name of (4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate (CID 107123598) is (4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate.
What is the SMILES notation for (4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate?
The canonical SMILES for (4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate is CC1CCC(OC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CC1.
What is the InChIKey of (4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate?
The InChIKey is PUKADQWGQIEBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-8-2-4-9(5-3-8)21-14(18)12-10(15)6-7-11(13(12)16)17(19)20/h6-9H,2-5H2,1H3.
What are the key properties of (4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate?
(4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate has a molecular weight of 299.27 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate is sourced from PubChem (CID 107123598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).