3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine

C11H10F3NO — CID 81326532

IUPAC3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(OCC(F)F)c1
InChIInChI=1S/C11H10F3NO/c12-9-4-8(2-1-3-15)5-10(6-9)16-7-11(13)14/h4-6,11H,3,7,15H2
InChIKeyVLHPEURZVYVBRW-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.78
Rot. Bonds3

About 3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine

3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 81326532) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID81326532
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(OCC(F)F)c1
InChIInChI=1S/C11H10F3NO/c12-9-4-8(2-1-3-15)5-10(6-9)16-7-11(13)14/h4-6,11H,3,7,15H2
InChIKeyVLHPEURZVYVBRW-UHFFFAOYSA-N
XLogP1.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine
CID 81325837
3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 81325452
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81325990
3-[3-(cyclopentylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326455
3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 81325676
3-(3-fluoro-5-pentan-2-yloxyphenyl)prop-2-yn-1-amine
CID 107885430
3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 81314508
3-[3-fluoro-5-(4-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine
CID 81326142
4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 82923384
3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine
CID 81325530
3-[3-fluoro-5-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]prop-2-yn-1-amine
CID 114623622

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine (CID 81326532) is 3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)cc(OCC(F)F)c1.
What is the InChIKey of 3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is VLHPEURZVYVBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c12-9-4-8(2-1-3-15)5-10(6-9)16-7-11(13)14/h4-6,11H,3,7,15H2.
What are the key properties of 3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine?
3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 229.20 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 81326532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).