benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate

C13H14F2O2 — CID 175348269

IUPACbenzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
SMILESCC(F)(F)C1CC1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14F2O2/c1-13(14,15)11-7-10(11)12(16)17-8-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3
InChIKeyMSEKITBTLPJWOI-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.02
Rot. Bonds4

About benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate

benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate (PubChem CID 175348269) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
PubChem CID175348269
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namebenzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
SMILESCC(F)(F)C1CC1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14F2O2/c1-13(14,15)11-7-10(11)12(16)17-8-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3
InChIKeyMSEKITBTLPJWOI-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate
CID 129196194
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428986
benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate
CID 102421799
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate?
The IUPAC name of benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate (CID 175348269) is benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate?
The canonical SMILES for benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate is CC(F)(F)C1CC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate?
The InChIKey is MSEKITBTLPJWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-13(14,15)11-7-10(11)12(16)17-8-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3.
What are the key properties of benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate?
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 175348269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).