1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one

C15H17F2NO — CID 167677057

IUPAC1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Cc2cccc(C(C)(F)F)c2)C1
InChIInChI=1S/C15H17F2NO/c1-3-14(19)18-9-12(10-18)7-11-5-4-6-13(8-11)15(2,16)17/h3-6,8,12H,1,7,9-10H2,2H3
InChIKeyQALBZDTZQAQAQN-UHFFFAOYSA-N
MW265.30 g/mol
LogP2.99
Rot. Bonds4

About 1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 167677057) has the molecular formula C15H17F2NO and a molecular weight of 265.30 g/mol. Its IUPAC name is 1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID167677057
Molecular FormulaC15H17F2NO
Molecular Weight265.30 g/mol
Exact Mass265.13
IUPAC Name1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Cc2cccc(C(C)(F)F)c2)C1
InChIInChI=1S/C15H17F2NO/c1-3-14(19)18-9-12(10-18)7-11-5-4-6-13(8-11)15(2,16)17/h3-6,8,12H,1,7,9-10H2,2H3
InChIKeyQALBZDTZQAQAQN-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167541464
1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 157265022
1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167563166
3-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidine
CID 84701353
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 164596008
N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane
CID 142041044
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 90117452
2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one (CID 167677057) is 1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Cc2cccc(C(C)(F)F)c2)C1.
What is the InChIKey of 1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is QALBZDTZQAQAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO/c1-3-14(19)18-9-12(10-18)7-11-5-4-6-13(8-11)15(2,16)17/h3-6,8,12H,1,7,9-10H2,2H3.
What are the key properties of 1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 265.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167677057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).