(3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol

C13H14F3N5O — CID 111123179

IUPAC(3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H14F3N5O/c14-13(15,16)9-1-3-10(4-2-9)21-12(17-18-19-21)8-20-6-5-11(22)7-20/h1-4,11,22H,5-8H2/t11-/m0/s1
InChIKeyTYICCICEXDSXBP-NSHDSACASA-N
MW313.28 g/mol
LogP1.25
Rot. Bonds3

About (3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol

(3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol (PubChem CID 111123179) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is (3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol
PubChem CID111123179
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name(3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H14F3N5O/c14-13(15,16)9-1-3-10(4-2-9)21-12(17-18-19-21)8-20-6-5-11(22)7-20/h1-4,11,22H,5-8H2/t11-/m0/s1
InChIKeyTYICCICEXDSXBP-NSHDSACASA-N
XLogP1.25
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol (CID 111123179) is (3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol is O[C@H]1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol?
The InChIKey is TYICCICEXDSXBP-NSHDSACASA-N. The full InChI is InChI=1S/C13H14F3N5O/c14-13(15,16)9-1-3-10(4-2-9)21-12(17-18-19-21)8-20-6-5-11(22)7-20/h1-4,11,22H,5-8H2/t11-/m0/s1.
What are the key properties of (3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol has a molecular weight of 313.28 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 111123179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).