cyclohexyl 4-fluoro-3-nitrobenzoate

C13H14FNO4 — CID 60659804

IUPACcyclohexyl 4-fluoro-3-nitrobenzoate
SMILESO=C(OC1CCCCC1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14FNO4/c14-11-7-6-9(8-12(11)15(17)18)13(16)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2
InChIKeyCUYIWZSAPKMBQX-UHFFFAOYSA-N
MW267.26 g/mol
LogP3.22
Rot. Bonds3

About cyclohexyl 4-fluoro-3-nitrobenzoate

cyclohexyl 4-fluoro-3-nitrobenzoate (PubChem CID 60659804) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is cyclohexyl 4-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Namecyclohexyl 4-fluoro-3-nitrobenzoate
PubChem CID60659804
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Namecyclohexyl 4-fluoro-3-nitrobenzoate
SMILESO=C(OC1CCCCC1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14FNO4/c14-11-7-6-9(8-12(11)15(17)18)13(16)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2
InChIKeyCUYIWZSAPKMBQX-UHFFFAOYSA-N
XLogP3.22
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 53.22
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

cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
cycloheptyl 3-chloro-4-nitrobenzoate
CID 82787488
cycloheptyl 2,5-difluoro-4-nitrobenzoate
CID 104700555
cyclobutyl 3,4-difluorobenzoate
CID 174934695
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
cyclohexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839194
cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate
CID 142061657
N-cyclohexyl-4-fluoro-3-nitro-N-propan-2-ylbenzamide
CID 58376199
cyclopentyl 4-fluorobenzoate
CID 579482

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-fluoro-3-nitrobenzoate?
The IUPAC name of cyclohexyl 4-fluoro-3-nitrobenzoate (CID 60659804) is cyclohexyl 4-fluoro-3-nitrobenzoate.
What is the SMILES notation for cyclohexyl 4-fluoro-3-nitrobenzoate?
The canonical SMILES for cyclohexyl 4-fluoro-3-nitrobenzoate is O=C(OC1CCCCC1)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of cyclohexyl 4-fluoro-3-nitrobenzoate?
The InChIKey is CUYIWZSAPKMBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c14-11-7-6-9(8-12(11)15(17)18)13(16)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2.
What are the key properties of cyclohexyl 4-fluoro-3-nitrobenzoate?
cyclohexyl 4-fluoro-3-nitrobenzoate has a molecular weight of 267.26 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-fluoro-3-nitrobenzoate is sourced from PubChem (CID 60659804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).