ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate

C15H18ClF2NO2 — CID 87723814

IUPACethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate
SMILESCCOC(=O)c1cc(Cl)cc(C2CCN(CC(F)F)C2)c1
InChIInChI=1S/C15H18ClF2NO2/c1-2-21-15(20)12-5-11(6-13(16)7-12)10-3-4-19(8-10)9-14(17)18/h5-7,10,14H,2-4,8-9H2,1H3
InChIKeyOKMKATIFUSBKKY-UHFFFAOYSA-N
MW317.76 g/mol
LogP3.57
Rot. Bonds5

About ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate

ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate (PubChem CID 87723814) has the molecular formula C15H18ClF2NO2 and a molecular weight of 317.76 g/mol. Its IUPAC name is ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate
PubChem CID87723814
Molecular FormulaC15H18ClF2NO2
Molecular Weight317.76 g/mol
Exact Mass317.10
IUPAC Nameethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate
SMILESCCOC(=O)c1cc(Cl)cc(C2CCN(CC(F)F)C2)c1
InChIInChI=1S/C15H18ClF2NO2/c1-2-21-15(20)12-5-11(6-13(16)7-12)10-3-4-19(8-10)9-14(17)18/h5-7,10,14H,2-4,8-9H2,1H3
InChIKeyOKMKATIFUSBKKY-UHFFFAOYSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate
CID 69176656
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
CID 28869444
ethyl 3-(1-methylpiperidin-4-yl)benzoate
CID 116988913
3-chloro-1-(2,2-difluoroethyl)pyrrolidine
CID 63387384
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
2-(5-ethyl-2-methylpiperidin-1-yl)ethyl 3,5-dichlorobenzoate
CID 587923
ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate
CID 86880419
ethyl 1-(2,2-difluoroethyl)benzimidazole-5-carboxylate
CID 152584994
ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate
CID 171006694

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate?
The IUPAC name of ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate (CID 87723814) is ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate.
What is the SMILES notation for ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate?
The canonical SMILES for ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate is CCOC(=O)c1cc(Cl)cc(C2CCN(CC(F)F)C2)c1.
What is the InChIKey of ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate?
The InChIKey is OKMKATIFUSBKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2NO2/c1-2-21-15(20)12-5-11(6-13(16)7-12)10-3-4-19(8-10)9-14(17)18/h5-7,10,14H,2-4,8-9H2,1H3.
What are the key properties of ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate?
ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate has a molecular weight of 317.76 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]benzoate is sourced from PubChem (CID 87723814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).