3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol

C18H26F3NO — CID 139501096

IUPAC3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol
SMILESCC(C)(C)c1ccc(C(F)(F)F)cc1N1CCC(CCCO)C1
InChIInChI=1S/C18H26F3NO/c1-17(2,3)15-7-6-14(18(19,20)21)11-16(15)22-9-8-13(12-22)5-4-10-23/h6-7,11,13,23H,4-5,8-10,12H2,1-3H3
InChIKeyRONLIVWDXUNUSQ-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.60
Rot. Bonds4

About 3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol

3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol (PubChem CID 139501096) has the molecular formula C18H26F3NO and a molecular weight of 329.41 g/mol. Its IUPAC name is 3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol
PubChem CID139501096
Molecular FormulaC18H26F3NO
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol
SMILESCC(C)(C)c1ccc(C(F)(F)F)cc1N1CCC(CCCO)C1
InChIInChI=1S/C18H26F3NO/c1-17(2,3)15-7-6-14(18(19,20)21)11-16(15)22-9-8-13(12-22)5-4-10-23/h6-7,11,13,23H,4-5,8-10,12H2,1-3H3
InChIKeyRONLIVWDXUNUSQ-UHFFFAOYSA-N
XLogP4.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol?
The IUPAC name of 3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol (CID 139501096) is 3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol is CC(C)(C)c1ccc(C(F)(F)F)cc1N1CCC(CCCO)C1.
What is the InChIKey of 3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol?
The InChIKey is RONLIVWDXUNUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO/c1-17(2,3)15-7-6-14(18(19,20)21)11-16(15)22-9-8-13(12-22)5-4-10-23/h6-7,11,13,23H,4-5,8-10,12H2,1-3H3.
What are the key properties of 3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol?
3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol has a molecular weight of 329.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol is sourced from PubChem (CID 139501096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).