[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate

C19H25FO2 — CID 134889249

IUPAC[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C19H25FO2/c1-13-10-11-16(17(12-13)22-18(21)14(2)20)19(3,4)15-8-6-5-7-9-15/h5-9,13,16-17H,2,10-12H2,1,3-4H3/t13-,16-,17?/m1/s1
InChIKeyVHRLDYHUGFKDPX-ZIAVVELASA-N
MW304.41 g/mol
LogP4.80
Rot. Bonds4

About [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate

[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate (PubChem CID 134889249) has the molecular formula C19H25FO2 and a molecular weight of 304.41 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate
PubChem CID134889249
Molecular FormulaC19H25FO2
Molecular Weight304.41 g/mol
Exact Mass304.18
IUPAC Name[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C19H25FO2/c1-13-10-11-16(17(12-13)22-18(21)14(2)20)19(3,4)15-8-6-5-7-9-15/h5-9,13,16-17H,2,10-12H2,1,3-4H3/t13-,16-,17?/m1/s1
InChIKeyVHRLDYHUGFKDPX-ZIAVVELASA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(+)-8-Phenylmenthyl chloroacetate
CID 4202315
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053811
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-phenylacrylate
CID 583021
Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl cinnamate
CID 5371827
Cinnamic acid, endo-
CID 5354364
Bornyl cinnamate
CID 6437618
[(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate
CID 162973341
[(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate
CID 163195519
ethyl (E)-3-[(2R)-4,4-diphenyloxolan-2-yl]prop-2-enoate
CID 42601267
1,3-Dimethyl-3-phenylbutyl isobutyrate
CID 44153217
[(1R,2S,4aS,5S,7S)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate
CID 14164927
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (E)-3-phenylprop-2-enoate
CID 93519993

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate?
The IUPAC name of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate (CID 134889249) is [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate?
The canonical SMILES for [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate is C=C(F)C(=O)OC1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate?
The InChIKey is VHRLDYHUGFKDPX-ZIAVVELASA-N. The full InChI is InChI=1S/C19H25FO2/c1-13-10-11-16(17(12-13)22-18(21)14(2)20)19(3,4)15-8-6-5-7-9-15/h5-9,13,16-17H,2,10-12H2,1,3-4H3/t13-,16-,17?/m1/s1.
What are the key properties of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate?
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate has a molecular weight of 304.41 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 134889249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).