2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol

C15H20F3NO2 — CID 83982062

IUPAC2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol
SMILESCCOc1ccc(N2CCC(C(C)(O)C(F)(F)F)C2)cc1
InChIInChI=1S/C15H20F3NO2/c1-3-21-13-6-4-12(5-7-13)19-9-8-11(10-19)14(2,20)15(16,17)18/h4-7,11,20H,3,8-10H2,1-2H3
InChIKeyRWQHDVAKLAPLKN-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.22
Rot. Bonds4

About 2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol

2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 83982062) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID83982062
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol
SMILESCCOc1ccc(N2CCC(C(C)(O)C(F)(F)F)C2)cc1
InChIInChI=1S/C15H20F3NO2/c1-3-21-13-6-4-12(5-7-13)19-9-8-11(10-19)14(2,20)15(16,17)18/h4-7,11,20H,3,8-10H2,1-2H3
InChIKeyRWQHDVAKLAPLKN-UHFFFAOYSA-N
XLogP3.22
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-ol
CID 95732309
1-(4-ethoxyphenyl)-3-methylpyrrolidine
CID 143805515
1-(4-ethoxyphenyl)pyrrolidin-3-amine
CID 43314939
1-(4-ethoxyphenyl)piperidin-3-ol
CID 117012789
1-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethanone
CID 83982048
4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]butan-2-amine
CID 83982060
N-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62514030
3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83982038
propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate
CID 83982034
tert-butyl N-[2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethyl]carbamate
CID 83982069
2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid
CID 83982051
methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83982053

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol (CID 83982062) is 2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol is CCOc1ccc(N2CCC(C(C)(O)C(F)(F)F)C2)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RWQHDVAKLAPLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-3-21-13-6-4-12(5-7-13)19-9-8-11(10-19)14(2,20)15(16,17)18/h4-7,11,20H,3,8-10H2,1-2H3.
What are the key properties of 2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol?
2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 303.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 83982062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).