3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol

C9H5ClF3NO — CID 3842541

IUPAC3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol
SMILESOCC#Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H5ClF3NO/c10-7-4-6(9(11,12)13)5-14-8(7)2-1-3-15/h4-5,15H,3H2
InChIKeyRRZNCZWASLQMPN-UHFFFAOYSA-N
MW235.59 g/mol
LogP2.10
Rot. Bonds

About 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol

3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol (PubChem CID 3842541) has the molecular formula C9H5ClF3NO and a molecular weight of 235.59 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol
PubChem CID3842541
Molecular FormulaC9H5ClF3NO
Molecular Weight235.59 g/mol
Exact Mass235.00
IUPAC Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol
SMILESOCC#Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H5ClF3NO/c10-7-4-6(9(11,12)13)5-14-8(7)2-1-3-15/h4-5,15H,3H2
InChIKeyRRZNCZWASLQMPN-UHFFFAOYSA-N
XLogP2.10
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.59
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol (CID 3842541) is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol is OCC#Cc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol?
The InChIKey is RRZNCZWASLQMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO/c10-7-4-6(9(11,12)13)5-14-8(7)2-1-3-15/h4-5,15H,3H2.
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol?
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol has a molecular weight of 235.59 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-ol is sourced from PubChem (CID 3842541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).