(3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol

C14H18ClF3N2O — CID 67953156

IUPAC(3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
SMILESCC(C)(C)C1C[C@@H](O)CN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H18ClF3N2O/c1-13(2,3)11-5-9(21)7-20(11)12-10(15)4-8(6-19-12)14(16,17)18/h4,6,9,11,21H,5,7H2,1-3H3/t9-,11?/m1/s1
InChIKeyNAVWQOMCEJJTAA-BFHBGLAWSA-N
MW322.76 g/mol
LogP3.74
Rot. Bonds1

About (3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol

(3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 67953156) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is (3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
PubChem CID67953156
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name(3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
SMILESCC(C)(C)C1C[C@@H](O)CN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H18ClF3N2O/c1-13(2,3)11-5-9(21)7-20(11)12-10(15)4-8(6-19-12)14(16,17)18/h4,6,9,11,21H,5,7H2,1-3H3/t9-,11?/m1/s1
InChIKeyNAVWQOMCEJJTAA-BFHBGLAWSA-N
XLogP3.74
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol (CID 67953156) is (3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol is CC(C)(C)C1C[C@@H](O)CN1c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is NAVWQOMCEJJTAA-BFHBGLAWSA-N. The full InChI is InChI=1S/C14H18ClF3N2O/c1-13(2,3)11-5-9(21)7-20(11)12-10(15)4-8(6-19-12)14(16,17)18/h4,6,9,11,21H,5,7H2,1-3H3/t9-,11?/m1/s1.
What are the key properties of (3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol?
(3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 322.76 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 67953156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).