methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate

C13H12F2O2 — CID 134970714

IUPACmethyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1C(c2ccccc2)C1(F)F
InChIInChI=1S/C13H12F2O2/c1-17-11(16)8-7-10-12(13(10,14)15)9-5-3-2-4-6-9/h2-8,10,12H,1H3/b8-7+/t10-,12?/m1/s1
InChIKeyADTAFAOLORFVMV-OFSZZIBNSA-N
MW238.23 g/mol
LogP2.76
Rot. Bonds3

About methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate

methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate (PubChem CID 134970714) has the molecular formula C13H12F2O2 and a molecular weight of 238.23 g/mol. Its IUPAC name is methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate
PubChem CID134970714
Molecular FormulaC13H12F2O2
Molecular Weight238.23 g/mol
Exact Mass238.08
IUPAC Namemethyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1C(c2ccccc2)C1(F)F
InChIInChI=1S/C13H12F2O2/c1-17-11(16)8-7-10-12(13(10,14)15)9-5-3-2-4-6-9/h2-8,10,12H,1H3/b8-7+/t10-,12?/m1/s1
InChIKeyADTAFAOLORFVMV-OFSZZIBNSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.76
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

methyl (E)-3-[(2S,3S)-3-phenyloxiran-2-yl]prop-2-enoate
CID 11041861
methyl (E)-3-[(1R,2S)-2-phenylcyclopropyl]prop-2-enoate
CID 11310192
dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)
CID 162035860
cis-(1R,3S)-2,2-difluoro-3-phenylcyclopropane-1-carboxylic acid
CID 95241079
methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
CID 118237237
methyl (E,4S)-4-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 10062811
methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate
CID 46220993
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-phenoxyprop-2-enoate
CID 74041310
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoate
CID 107853787
methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate
CID 12807756

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate (CID 134970714) is methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate is COC(=O)/C=C/[C@@H]1C(c2ccccc2)C1(F)F.
What is the InChIKey of methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate?
The InChIKey is ADTAFAOLORFVMV-OFSZZIBNSA-N. The full InChI is InChI=1S/C13H12F2O2/c1-17-11(16)8-7-10-12(13(10,14)15)9-5-3-2-4-6-9/h2-8,10,12H,1H3/b8-7+/t10-,12?/m1/s1.
What are the key properties of methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate?
methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate has a molecular weight of 238.23 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate is sourced from PubChem (CID 134970714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).