1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one

C14H15F4NO2 — CID 167815653

IUPAC1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
SMILESO=C(CCc1cc(F)ccc1F)N1CC[C@H](OC(F)F)C1
InChIInChI=1S/C14H15F4NO2/c15-10-2-3-12(16)9(7-10)1-4-13(20)19-6-5-11(8-19)21-14(17)18/h2-3,7,11,14H,1,4-6,8H2/t11-/m0/s1
InChIKeyYXYOIIYTKNDIEY-NSHDSACASA-N
MW305.27 g/mol
LogP2.74
Rot. Bonds5

About 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one

1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one (PubChem CID 167815653) has the molecular formula C14H15F4NO2 and a molecular weight of 305.27 g/mol. Its IUPAC name is 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
PubChem CID167815653
Molecular FormulaC14H15F4NO2
Molecular Weight305.27 g/mol
Exact Mass305.10
IUPAC Name1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
SMILESO=C(CCc1cc(F)ccc1F)N1CC[C@H](OC(F)F)C1
InChIInChI=1S/C14H15F4NO2/c15-10-2-3-12(16)9(7-10)1-4-13(20)19-6-5-11(8-19)21-14(17)18/h2-3,7,11,14H,1,4-6,8H2/t11-/m0/s1
InChIKeyYXYOIIYTKNDIEY-NSHDSACASA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-aminopiperidin-1-yl)-3-(2,5-difluorophenyl)propan-1-one
CID 119375776
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
3-(2,5-difluorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647221
3-(2,5-difluorophenyl)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759252
3-(2,5-difluorophenyl)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 129346179
(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952585
(3R,4R)-4-cyclopropyl-1-[3-(2,5-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978106
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
CID 119633596
3-(2,5-difluorophenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120569523
1-cyclopropyl-3-(2,5-difluorophenyl)propan-1-one
CID 63351882
3-(2,5-difluorophenyl)-1-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 94801020
(3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one
CID 95324238

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one?
The IUPAC name of 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one (CID 167815653) is 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one is O=C(CCc1cc(F)ccc1F)N1CC[C@H](OC(F)F)C1.
What is the InChIKey of 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one?
The InChIKey is YXYOIIYTKNDIEY-NSHDSACASA-N. The full InChI is InChI=1S/C14H15F4NO2/c15-10-2-3-12(16)9(7-10)1-4-13(20)19-6-5-11(8-19)21-14(17)18/h2-3,7,11,14H,1,4-6,8H2/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one?
1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one has a molecular weight of 305.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one is sourced from PubChem (CID 167815653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).