1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate

C12H13F7O2 — CID 140592110

IUPAC1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate
SMILESC=C(C(=O)OC(F)(F)C(F)(F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H13F7O2/c1-7(8-5-3-2-4-6-8)9(20)21-12(18,19)10(13,14)11(15,16)17/h8H,1-6H2
InChIKeyAVBPZQBLYCBEHF-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.46
Rot. Bonds4

About 1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate

1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate (PubChem CID 140592110) has the molecular formula C12H13F7O2 and a molecular weight of 322.22 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate
PubChem CID140592110
Molecular FormulaC12H13F7O2
Molecular Weight322.22 g/mol
Exact Mass322.08
IUPAC Name1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate
SMILESC=C(C(=O)OC(F)(F)C(F)(F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H13F7O2/c1-7(8-5-3-2-4-6-8)9(20)21-12(18,19)10(13,14)11(15,16)17/h8H,1-6H2
InChIKeyAVBPZQBLYCBEHF-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(cyclohexylmethyl)acrylate
CID 11745574
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
CID 18966809
2-(4,4-Difluorocyclohexyl)prop-2-enoicacid
CID 165842557
Ethyl 2-cyclohexylprop-2-enoate
CID 11019501
Methyl 2-(cyclohexylmethyl)acrylate
CID 53837850
Methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate
CID 11322211
Ethyl 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoate
CID 21735065
Methyl 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoate
CID 21735099
Propyl 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoate
CID 21735102
2,2,3,3,3-Pentafluoropropyl 3,4,4,5,5,6,6,7,7,8,8,9,10,11,11-pentadecafluoro-2-methylideneundecanoate
CID 21735104
Butyl 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoate
CID 21735105
Methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate
CID 22400638

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate (CID 140592110) is 1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate is C=C(C(=O)OC(F)(F)C(F)(F)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate?
The InChIKey is AVBPZQBLYCBEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F7O2/c1-7(8-5-3-2-4-6-8)9(20)21-12(18,19)10(13,14)11(15,16)17/h8H,1-6H2.
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate?
1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate has a molecular weight of 322.22 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropyl 2-cyclohexylprop-2-enoate is sourced from PubChem (CID 140592110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).