(1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol

C16H14F3NO — CID 134956854

IUPAC(1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
SMILESC=C[C@H](c1ccc(C(F)(F)F)cc1)[C@H](O)c1cccnc1
InChIInChI=1S/C16H14F3NO/c1-2-14(15(21)12-4-3-9-20-10-12)11-5-7-13(8-6-11)16(17,18)19/h2-10,14-15,21H,1H2/t14-,15-/m1/s1
InChIKeyUDPVLHYTXKFXAV-HUUCEWRRSA-N
MW293.29 g/mol
LogP4.10
Rot. Bonds4

About (1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol

(1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol (PubChem CID 134956854) has the molecular formula C16H14F3NO and a molecular weight of 293.29 g/mol. Its IUPAC name is (1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
PubChem CID134956854
Molecular FormulaC16H14F3NO
Molecular Weight293.29 g/mol
Exact Mass293.10
IUPAC Name(1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
SMILESC=C[C@H](c1ccc(C(F)(F)F)cc1)[C@H](O)c1cccnc1
InChIInChI=1S/C16H14F3NO/c1-2-14(15(21)12-4-3-9-20-10-12)11-5-7-13(8-6-11)16(17,18)19/h2-10,14-15,21H,1H2/t14-,15-/m1/s1
InChIKeyUDPVLHYTXKFXAV-HUUCEWRRSA-N
XLogP4.10
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol?
The IUPAC name of (1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol (CID 134956854) is (1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol.
What is the SMILES notation for (1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol?
The canonical SMILES for (1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol is C=C[C@H](c1ccc(C(F)(F)F)cc1)[C@H](O)c1cccnc1.
What is the InChIKey of (1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol?
The InChIKey is UDPVLHYTXKFXAV-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H14F3NO/c1-2-14(15(21)12-4-3-9-20-10-12)11-5-7-13(8-6-11)16(17,18)19/h2-10,14-15,21H,1H2/t14-,15-/m1/s1.
What are the key properties of (1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol?
(1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol has a molecular weight of 293.29 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol is sourced from PubChem (CID 134956854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).