ethane;3-(4-fluorophenyl)prop-2-yn-1-ol

C11H13FO — CID 163382607

IUPACethane;3-(4-fluorophenyl)prop-2-yn-1-ol
SMILESCC.OCC#Cc1ccc(F)cc1
InChIInChI=1S/C9H7FO.C2H6/c10-9-5-3-8(4-6-9)2-1-7-11;1-2/h3-6,11H,7H2;1-2H3
InChIKeyREMVBCQUZJMRPZ-UHFFFAOYSA-N
MW180.22 g/mol
LogP2.20
Rot. Bonds

About ethane;3-(4-fluorophenyl)prop-2-yn-1-ol

ethane;3-(4-fluorophenyl)prop-2-yn-1-ol (PubChem CID 163382607) has the molecular formula C11H13FO and a molecular weight of 180.22 g/mol. Its IUPAC name is ethane;3-(4-fluorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Nameethane;3-(4-fluorophenyl)prop-2-yn-1-ol
PubChem CID163382607
Molecular FormulaC11H13FO
Molecular Weight180.22 g/mol
Exact Mass180.10
IUPAC Nameethane;3-(4-fluorophenyl)prop-2-yn-1-ol
SMILESCC.OCC#Cc1ccc(F)cc1
InChIInChI=1S/C9H7FO.C2H6/c10-9-5-3-8(4-6-9)2-1-7-11;1-2/h3-6,11H,7H2;1-2H3
InChIKeyREMVBCQUZJMRPZ-UHFFFAOYSA-N
XLogP2.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;3-(4-fluorophenyl)prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)prop-2-yn-1-ol
CID 2782698
3-(4-aminophenyl)prop-2-yn-1-ol
CID 23345652
1,4-bis[2-(4-fluorophenyl)ethynyl]benzene
CID 4677208
3-[4-(methylamino)phenyl]prop-2-yn-1-ol
CID 22986794
3-[4-(difluoromethyl)phenyl]prop-2-yn-1-ol
CID 169484888
3-[4-(2-fluorophenoxy)phenyl]prop-2-yn-1-ol
CID 54137190
4-(4-fluorophenyl)but-3-yn-1-amine
CID 116641342
3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 107660278
3-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]prop-2-yn-1-ol
CID 101217736
(Z)-5-(4-fluorophenyl)-3-methylpent-2-en-4-yn-1-ol
CID 22730943
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
1-fluoro-4-(4-hex-1-ynylphenyl)benzene
CID 19386407

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-fluorophenyl)prop-2-yn-1-ol?
The IUPAC name of ethane;3-(4-fluorophenyl)prop-2-yn-1-ol (CID 163382607) is ethane;3-(4-fluorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for ethane;3-(4-fluorophenyl)prop-2-yn-1-ol?
The canonical SMILES for ethane;3-(4-fluorophenyl)prop-2-yn-1-ol is CC.OCC#Cc1ccc(F)cc1.
What is the InChIKey of ethane;3-(4-fluorophenyl)prop-2-yn-1-ol?
The InChIKey is REMVBCQUZJMRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO.C2H6/c10-9-5-3-8(4-6-9)2-1-7-11;1-2/h3-6,11H,7H2;1-2H3.
What are the key properties of ethane;3-(4-fluorophenyl)prop-2-yn-1-ol?
ethane;3-(4-fluorophenyl)prop-2-yn-1-ol has a molecular weight of 180.22 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-fluorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 163382607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).