2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate

C16H18F2O2 — CID 169282525

IUPAC2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate
SMILESC#CC(C)(OC(=O)C(C)(C)CC)c1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2O2/c1-6-15(3,4)14(19)20-16(5,7-2)11-8-9-12(17)13(18)10-11/h2,8-10H,6H2,1,3-5H3
InChIKeySAUINHBOCOFLLU-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.79
Rot. Bonds4

About 2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate

2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate (PubChem CID 169282525) has the molecular formula C16H18F2O2 and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate
PubChem CID169282525
Molecular FormulaC16H18F2O2
Molecular Weight280.31 g/mol
Exact Mass280.13
IUPAC Name2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate
SMILESC#CC(C)(OC(=O)C(C)(C)CC)c1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2O2/c1-6-15(3,4)14(19)20-16(5,7-2)11-8-9-12(17)13(18)10-11/h2,8-10H,6H2,1,3-5H3
InChIKeySAUINHBOCOFLLU-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate 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

ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
3-(3,4-difluorophenyl)-2-methylpentan-3-ol
CID 62802686
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate
CID 116853899
2-(4-methoxyphenyl)propan-2-yl 2,2-dimethylbutanoate
CID 20813224
ethyl 2-(3,4-difluorophenyl)-2-methylpent-4-enoate
CID 117049214
2-(3,4-difluorophenyl)-2-hydroxypropanoic acid
CID 61237250
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394404
2-(4-trimethylsilylphenyl)propan-2-yl 2,2-dimethylbutanoate
CID 177286394

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate (CID 169282525) is 2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate is C#CC(C)(OC(=O)C(C)(C)CC)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate?
The InChIKey is SAUINHBOCOFLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O2/c1-6-15(3,4)14(19)20-16(5,7-2)11-8-9-12(17)13(18)10-11/h2,8-10H,6H2,1,3-5H3.
What are the key properties of 2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate?
2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate has a molecular weight of 280.31 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)but-3-yn-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 169282525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).