3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one

C17H21ClFNO2 — CID 121197462

IUPAC3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)c(F)c1)N1CCC(OCC2CC2)C1
InChIInChI=1S/C17H21ClFNO2/c18-15-5-3-12(9-16(15)19)4-6-17(21)20-8-7-14(10-20)22-11-13-1-2-13/h3,5,9,13-14H,1-2,4,6-8,10-11H2
InChIKeyOPIBTUBKROJZSD-UHFFFAOYSA-N
MW325.81 g/mol
LogP3.44
Rot. Bonds6

About 3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one

3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one (PubChem CID 121197462) has the molecular formula C17H21ClFNO2 and a molecular weight of 325.81 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one
PubChem CID121197462
Molecular FormulaC17H21ClFNO2
Molecular Weight325.81 g/mol
Exact Mass325.12
IUPAC Name3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)c(F)c1)N1CCC(OCC2CC2)C1
InChIInChI=1S/C17H21ClFNO2/c18-15-5-3-12(9-16(15)19)4-6-17(21)20-8-7-14(10-20)22-11-13-1-2-13/h3,5,9,13-14H,1-2,4,6-8,10-11H2
InChIKeyOPIBTUBKROJZSD-UHFFFAOYSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one (CID 121197462) is 3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccc(Cl)c(F)c1)N1CCC(OCC2CC2)C1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one?
The InChIKey is OPIBTUBKROJZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO2/c18-15-5-3-12(9-16(15)19)4-6-17(21)20-8-7-14(10-20)22-11-13-1-2-13/h3,5,9,13-14H,1-2,4,6-8,10-11H2.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one?
3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one has a molecular weight of 325.81 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121197462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).