4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol

C10H9ClF3NO — CID 170477660

IUPAC4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol
SMILESOCCC=Cc1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO/c11-9-6-7(3-1-2-4-16)5-8(15-9)10(12,13)14/h1,3,5-6,16H,2,4H2
InChIKeyBBYUQRQTRFBKKD-UHFFFAOYSA-N
MW251.63 g/mol
LogP3.15
Rot. Bonds3

About 4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol

4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol (PubChem CID 170477660) has the molecular formula C10H9ClF3NO and a molecular weight of 251.63 g/mol. Its IUPAC name is 4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol.

Molecular Properties

Compound Name4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol
PubChem CID170477660
Molecular FormulaC10H9ClF3NO
Molecular Weight251.63 g/mol
Exact Mass251.03
IUPAC Name4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol
SMILESOCCC=Cc1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO/c11-9-6-7(3-1-2-4-16)5-8(15-9)10(12,13)14/h1,3,5-6,16H,2,4H2
InChIKeyBBYUQRQTRFBKKD-UHFFFAOYSA-N
XLogP3.15
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.63
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol?
The IUPAC name of 4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol (CID 170477660) is 4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol.
What is the SMILES notation for 4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol?
The canonical SMILES for 4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol is OCCC=Cc1cc(Cl)nc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol?
The InChIKey is BBYUQRQTRFBKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO/c11-9-6-7(3-1-2-4-16)5-8(15-9)10(12,13)14/h1,3,5-6,16H,2,4H2.
What are the key properties of 4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol?
4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol has a molecular weight of 251.63 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol is sourced from PubChem (CID 170477660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).