1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C15H15ClF3NO — CID 167563166

IUPAC1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Cc2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H15ClF3NO/c1-2-14(21)20-4-3-10(9-20)5-11-6-12(15(17,18)19)8-13(16)7-11/h2,6-8,10H,1,3-5,9H2/t10-/m1/s1
InChIKeyDXUIRLAZBZIPEL-SNVBAGLBSA-N
MW317.74 g/mol
LogP3.94
Rot. Bonds3

About 1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167563166) has the molecular formula C15H15ClF3NO and a molecular weight of 317.74 g/mol. Its IUPAC name is 1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID167563166
Molecular FormulaC15H15ClF3NO
Molecular Weight317.74 g/mol
Exact Mass317.08
IUPAC Name1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Cc2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H15ClF3NO/c1-2-14(21)20-4-3-10(9-20)5-11-6-12(15(17,18)19)8-13(16)7-11/h2,6-8,10H,1,3-5,9H2/t10-/m1/s1
InChIKeyDXUIRLAZBZIPEL-SNVBAGLBSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.94
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-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 167677057
N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 172888258
1-[(3aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155344442
1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167541464
2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171093114
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 120834544
[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
CID 91795185
1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166101058
N'-[2-(4-chlorophenyl)acetyl]-1-prop-2-enoylpyrrolidine-3-carbohydrazide
CID 166420916

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 167563166) is 1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Cc2cc(Cl)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DXUIRLAZBZIPEL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15ClF3NO/c1-2-14(21)20-4-3-10(9-20)5-11-6-12(15(17,18)19)8-13(16)7-11/h2,6-8,10H,1,3-5,9H2/t10-/m1/s1.
What are the key properties of 1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 317.74 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167563166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).