cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate

C15H19F5O2 — CID 178021733

IUPACcis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC(F)(F)F)[C@H](C2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H19F5O2/c1-9-6-11(10-2-4-14(16,17)5-3-10)12(7-9)13(21)22-8-15(18,19)20/h10-12H,1-8H2/t11-,12+/m0/s1
InChIKeyQORLEZPYPGZUIB-NWDGAFQWSA-N
MW326.31 g/mol
LogP4.50
Rot. Bonds3

About cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate

cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate (PubChem CID 178021733) has the molecular formula C15H19F5O2 and a molecular weight of 326.31 g/mol. Its IUPAC name is cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate
PubChem CID178021733
Molecular FormulaC15H19F5O2
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Namecis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC(F)(F)F)[C@H](C2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H19F5O2/c1-9-6-11(10-2-4-14(16,17)5-3-10)12(7-9)13(21)22-8-15(18,19)20/h10-12H,1-8H2/t11-,12+/m0/s1
InChIKeyQORLEZPYPGZUIB-NWDGAFQWSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate
CID 123158155
Ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate
CID 123375759
4,4,5,5-Tetrafluorohexyl 3-ethyl-5-methylidenecyclohexane-1-carboxylate
CID 144052078
4-(7,7,8,8-Tetrafluoro-4-methylideneoctyl)oxolan-2-one
CID 169802258
2,2,2-Trifluoroethyl 2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate
CID 178021561
Ethyl 2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 73820219
2,2,2-trifluoroethyl (3aS,4S,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
CID 101759245
2,2,3,3-Tetrafluoropropyl 10-(2-bicyclo[2.2.1]hept-5-enyl)decanoate
CID 149766132
2,2,3,3,3-Pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate
CID 151649740
Ethyl 2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 73804450
Ethyl 2-ethyl-4-methylenecyclopentanecarboxylate
CID 58558026
ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate
CID 67129688

Frequently Asked Questions

What is the IUPAC name of cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate?
The IUPAC name of cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate (CID 178021733) is cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate is C=C1C[C@@H](C(=O)OCC(F)(F)F)[C@H](C2CCC(F)(F)CC2)C1.
What is the InChIKey of cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate?
The InChIKey is QORLEZPYPGZUIB-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19F5O2/c1-9-6-11(10-2-4-14(16,17)5-3-10)12(7-9)13(21)22-8-15(18,19)20/h10-12H,1-8H2/t11-,12+/m0/s1.
What are the key properties of cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate?
cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-2,2,2-trifluoroethyl (1R,2S)-2-(4,4-difluorocyclohexyl)-4-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 178021733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).