(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one

C16H18F3NO3 — CID 110026560

IUPAC(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESCC(O)C1CCN(C(=O)/C=C/c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C16H18F3NO3/c1-11(21)13-8-9-20(10-13)15(22)7-6-12-4-2-3-5-14(12)23-16(17,18)19/h2-7,11,13,21H,8-10H2,1H3/b7-6+
InChIKeyJGKLLHQBJUMDBO-VOTSOKGWSA-N
MW329.32 g/mol
LogP2.83
Rot. Bonds4

About (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 110026560) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID110026560
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESCC(O)C1CCN(C(=O)/C=C/c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C16H18F3NO3/c1-11(21)13-8-9-20(10-13)15(22)7-6-12-4-2-3-5-14(12)23-16(17,18)19/h2-7,11,13,21H,8-10H2,1H3/b7-6+
InChIKeyJGKLLHQBJUMDBO-VOTSOKGWSA-N
XLogP2.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966340
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 110023701
(E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 167899122
(E)-3-(furan-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112627186
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 112627196
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 55616861
3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46546864
(E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 110023820
1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770036
(3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide
CID 100849386
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one
CID 126784156
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 110026560) is (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one is CC(O)C1CCN(C(=O)/C=C/c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is JGKLLHQBJUMDBO-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-11(21)13-8-9-20(10-13)15(22)7-6-12-4-2-3-5-14(12)23-16(17,18)19/h2-7,11,13,21H,8-10H2,1H3/b7-6+.
What are the key properties of (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 329.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 110026560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).