1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol

C14H14ClF3N4O — CID 128978697

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
SMILESOC1(c2cn[nH]n2)CCN(Cc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C14H14ClF3N4O/c15-11-2-1-10(14(16,17)18)5-9(11)7-22-4-3-13(23,8-22)12-6-19-21-20-12/h1-2,5-6,23H,3-4,7-8H2,(H,19,20,21)
InChIKeyABODGSSRUYFBLA-UHFFFAOYSA-N
MW346.74 g/mol
LogP2.57
Rot. Bonds3

About 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol

1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol (PubChem CID 128978697) has the molecular formula C14H14ClF3N4O and a molecular weight of 346.74 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
PubChem CID128978697
Molecular FormulaC14H14ClF3N4O
Molecular Weight346.74 g/mol
Exact Mass346.08
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
SMILESOC1(c2cn[nH]n2)CCN(Cc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C14H14ClF3N4O/c15-11-2-1-10(14(16,17)18)5-9(11)7-22-4-3-13(23,8-22)12-6-19-21-20-12/h1-2,5-6,23H,3-4,7-8H2,(H,19,20,21)
InChIKeyABODGSSRUYFBLA-UHFFFAOYSA-N
XLogP2.57
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol (CID 128978697) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol is OC1(c2cn[nH]n2)CCN(Cc2cc(C(F)(F)F)ccc2Cl)C1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The InChIKey is ABODGSSRUYFBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O/c15-11-2-1-10(14(16,17)18)5-9(11)7-22-4-3-13(23,8-22)12-6-19-21-20-12/h1-2,5-6,23H,3-4,7-8H2,(H,19,20,21).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol has a molecular weight of 346.74 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 128978697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).