butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate

C14H23FO2 — CID 165388499

IUPACbutan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)CC)C(F)C1CCCCC1
InChIInChI=1S/C14H23FO2/c1-4-10(2)17-14(16)11(3)13(15)12-8-6-5-7-9-12/h10,12-13H,3-9H2,1-2H3
InChIKeyKWYMCTMVVPSIGT-UHFFFAOYSA-N
MW242.33 g/mol
LogP3.80
Rot. Bonds5

About butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate

butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate (PubChem CID 165388499) has the molecular formula C14H23FO2 and a molecular weight of 242.33 g/mol. Its IUPAC name is butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
PubChem CID165388499
Molecular FormulaC14H23FO2
Molecular Weight242.33 g/mol
Exact Mass242.17
IUPAC Namebutan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)CC)C(F)C1CCCCC1
InChIInChI=1S/C14H23FO2/c1-4-10(2)17-14(16)11(3)13(15)12-8-6-5-7-9-12/h10,12-13H,3-9H2,1-2H3
InChIKeyKWYMCTMVVPSIGT-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate?
The IUPAC name of butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate (CID 165388499) is butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate.
What is the SMILES notation for butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate?
The canonical SMILES for butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate is C=C(C(=O)OC(C)CC)C(F)C1CCCCC1.
What is the InChIKey of butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate?
The InChIKey is KWYMCTMVVPSIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO2/c1-4-10(2)17-14(16)11(3)13(15)12-8-6-5-7-9-12/h10,12-13H,3-9H2,1-2H3.
What are the key properties of butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate?
butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate has a molecular weight of 242.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate is sourced from PubChem (CID 165388499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).