butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate

C14H21F3O2 — CID 24974074

IUPACbutyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate
SMILESCCCCOC(=O)/C=C(/C1CCCCC1)C(F)(F)F
InChIInChI=1S/C14H21F3O2/c1-2-3-9-19-13(18)10-12(14(15,16)17)11-7-5-4-6-8-11/h10-11H,2-9H2,1H3/b12-10-
InChIKeyYPDIVZKPPNMDER-BENRWUELSA-N
MW278.31 g/mol
LogP4.40
Rot. Bonds5

About butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate

butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate (PubChem CID 24974074) has the molecular formula C14H21F3O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate
PubChem CID24974074
Molecular FormulaC14H21F3O2
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Namebutyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate
SMILESCCCCOC(=O)/C=C(/C1CCCCC1)C(F)(F)F
InChIInChI=1S/C14H21F3O2/c1-2-3-9-19-13(18)10-12(14(15,16)17)11-7-5-4-6-8-11/h10-11H,2-9H2,1H3/b12-10-
InChIKeyYPDIVZKPPNMDER-BENRWUELSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate?
The IUPAC name of butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate (CID 24974074) is butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate is CCCCOC(=O)/C=C(/C1CCCCC1)C(F)(F)F.
What is the InChIKey of butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate?
The InChIKey is YPDIVZKPPNMDER-BENRWUELSA-N. The full InChI is InChI=1S/C14H21F3O2/c1-2-3-9-19-13(18)10-12(14(15,16)17)11-7-5-4-6-8-11/h10-11H,2-9H2,1H3/b12-10-.
What are the key properties of butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate?
butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate has a molecular weight of 278.31 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-3-cyclohexyl-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 24974074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).