3-(cyclohexyloxymethoxy)-4-fluorobenzoate

C14H16FO4- — CID 170685986

IUPAC3-(cyclohexyloxymethoxy)-4-fluorobenzoate
SMILESO=C([O-])c1ccc(F)c(OCOC2CCCCC2)c1
InChIInChI=1S/C14H17FO4/c15-12-7-6-10(14(16)17)8-13(12)19-9-18-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,16,17)/p-1
InChIKeyBBIHFRRXAVRFMX-UHFFFAOYSA-M
MW267.28 g/mol
LogP1.87
Rot. Bonds5

About 3-(cyclohexyloxymethoxy)-4-fluorobenzoate

3-(cyclohexyloxymethoxy)-4-fluorobenzoate (PubChem CID 170685986) has the molecular formula C14H16FO4- and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(cyclohexyloxymethoxy)-4-fluorobenzoate.

Molecular Properties

Compound Name3-(cyclohexyloxymethoxy)-4-fluorobenzoate
PubChem CID170685986
Molecular FormulaC14H16FO4-
Molecular Weight267.28 g/mol
Exact Mass267.10
IUPAC Name3-(cyclohexyloxymethoxy)-4-fluorobenzoate
SMILESO=C([O-])c1ccc(F)c(OCOC2CCCCC2)c1
InChIInChI=1S/C14H17FO4/c15-12-7-6-10(14(16)17)8-13(12)19-9-18-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,16,17)/p-1
InChIKeyBBIHFRRXAVRFMX-UHFFFAOYSA-M
XLogP1.87
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopentyloxymethoxy)benzoic acid
CID 68845685
3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate
CID 170686601
1-cyclopentyl-2-(2,5-difluorophenoxy)ethanone
CID 115733445
N-(2-cyclopentyloxyethyl)-4-fluoro-3-sulfanylbenzamide
CID 107030113
3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate
CID 170686034
2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate
CID 177112300
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
N-cyclopentyl-4-fluoro-3-methoxybenzamide
CID 80948074
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
3-[1-(1-adamantylmethoxy)ethoxy]-4-fluorobenzoate
CID 170686646
4-fluoro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686124

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexyloxymethoxy)-4-fluorobenzoate?
The IUPAC name of 3-(cyclohexyloxymethoxy)-4-fluorobenzoate (CID 170685986) is 3-(cyclohexyloxymethoxy)-4-fluorobenzoate.
What is the SMILES notation for 3-(cyclohexyloxymethoxy)-4-fluorobenzoate?
The canonical SMILES for 3-(cyclohexyloxymethoxy)-4-fluorobenzoate is O=C([O-])c1ccc(F)c(OCOC2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexyloxymethoxy)-4-fluorobenzoate?
The InChIKey is BBIHFRRXAVRFMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17FO4/c15-12-7-6-10(14(16)17)8-13(12)19-9-18-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,16,17)/p-1.
What are the key properties of 3-(cyclohexyloxymethoxy)-4-fluorobenzoate?
3-(cyclohexyloxymethoxy)-4-fluorobenzoate has a molecular weight of 267.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexyloxymethoxy)-4-fluorobenzoate is sourced from PubChem (CID 170685986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).