butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate

C13H23FO2 — CID 70829178

IUPACbutyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(CCF)CC1
InChIInChI=1S/C13H23FO2/c1-2-3-10-16-13(15)12-6-4-11(5-7-12)8-9-14/h11-12H,2-10H2,1H3
InChIKeyZUIAROPMWIQPRW-UHFFFAOYSA-N
MW230.32 g/mol
LogP3.50
Rot. Bonds6

About butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate

butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate (PubChem CID 70829178) has the molecular formula C13H23FO2 and a molecular weight of 230.32 g/mol. Its IUPAC name is butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
PubChem CID70829178
Molecular FormulaC13H23FO2
Molecular Weight230.32 g/mol
Exact Mass230.17
IUPAC Namebutyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(CCF)CC1
InChIInChI=1S/C13H23FO2/c1-2-3-10-16-13(15)12-6-4-11(5-7-12)8-9-14/h11-12H,2-10H2,1H3
InChIKeyZUIAROPMWIQPRW-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate
CID 89114370
butyl 4-carbonofluoridoylcyclohexane-1-carboxylate
CID 155468002
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate
CID 89114371
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
4-formyloxybutyl 4-butylcyclohexane-1-carboxylate
CID 90194300
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
propyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79524646
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
2-fluoroethyl cyclopropanecarboxylate
CID 130693210

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate?
The IUPAC name of butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate (CID 70829178) is butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(CCF)CC1.
What is the InChIKey of butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate?
The InChIKey is ZUIAROPMWIQPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO2/c1-2-3-10-16-13(15)12-6-4-11(5-7-12)8-9-14/h11-12H,2-10H2,1H3.
What are the key properties of butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate?
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate has a molecular weight of 230.32 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 70829178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).