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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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).