2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol

C13H14F3NO — CID 122452345

IUPAC2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol
SMILESCC#CC(O)(c1ccc(N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-4-9-12(18,13(14,15)16)10-5-7-11(8-6-10)17(2)3/h5-8,18H,1-3H3
InChIKeyPJUBSFYWSDLUPR-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.53
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol

2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol (PubChem CID 122452345) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol
PubChem CID122452345
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol
SMILESCC#CC(O)(c1ccc(N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-4-9-12(18,13(14,15)16)10-5-7-11(8-6-10)17(2)3/h5-8,18H,1-3H3
InChIKeyPJUBSFYWSDLUPR-UHFFFAOYSA-N
XLogP2.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol (CID 122452345) is 2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol is CC#CC(O)(c1ccc(N(C)C)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol?
The InChIKey is PJUBSFYWSDLUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-4-9-12(18,13(14,15)16)10-5-7-11(8-6-10)17(2)3/h5-8,18H,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol?
2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol has a molecular weight of 257.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-3-yn-2-ol is sourced from PubChem (CID 122452345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).