ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate

C14H17F2NO2 — CID 170733764

IUPACethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate
SMILESCCOC(=O)c1ccc(C(F)F)c(C2CCNC2)c1
InChIInChI=1S/C14H17F2NO2/c1-2-19-14(18)9-3-4-11(13(15)16)12(7-9)10-5-6-17-8-10/h3-4,7,10,13,17H,2,5-6,8H2,1H3
InChIKeyIMPXMTJRHNDUKJ-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.88
Rot. Bonds4

About ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate

ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate (PubChem CID 170733764) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate
PubChem CID170733764
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Nameethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate
SMILESCCOC(=O)c1ccc(C(F)F)c(C2CCNC2)c1
InChIInChI=1S/C14H17F2NO2/c1-2-19-14(18)9-3-4-11(13(15)16)12(7-9)10-5-6-17-8-10/h3-4,7,10,13,17H,2,5-6,8H2,1H3
InChIKeyIMPXMTJRHNDUKJ-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate
CID 170733767
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate
CID 69176656
ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
CID 171851265
ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 4-(difluoromethyl)-3-propanoylbenzoate
CID 134644741
4-methyl-3-pyrrolidin-3-ylbenzoic acid
CID 170156424
ethyl 3-(ethylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 66825773
ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate
CID 174685959
diethyl 6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
CID 123633998
ethyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 66825919

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate?
The IUPAC name of ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate (CID 170733764) is ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate?
The canonical SMILES for ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate is CCOC(=O)c1ccc(C(F)F)c(C2CCNC2)c1.
What is the InChIKey of ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate?
The InChIKey is IMPXMTJRHNDUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-2-19-14(18)9-3-4-11(13(15)16)12(7-9)10-5-6-17-8-10/h3-4,7,10,13,17H,2,5-6,8H2,1H3.
What are the key properties of ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate?
ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate has a molecular weight of 269.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate is sourced from PubChem (CID 170733764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).