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

C12H13F2NO — CID 60921910

IUPAC3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCC(F)F)c(C#CCN)c1
InChIInChI=1S/C12H13F2NO/c1-9-4-5-11(16-8-12(13)14)10(7-9)3-2-6-15/h4-5,7,12H,6,8,15H2,1H3
InChIKeyMLIVAHFJYNUNHR-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.95
Rot. Bonds3

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

3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine (PubChem CID 60921910) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
PubChem CID60921910
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCC(F)F)c(C#CCN)c1
InChIInChI=1S/C12H13F2NO/c1-9-4-5-11(16-8-12(13)14)10(7-9)3-2-6-15/h4-5,7,12H,6,8,15H2,1H3
InChIKeyMLIVAHFJYNUNHR-UHFFFAOYSA-N
XLogP1.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.95
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-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine
CID 60801034
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 63418926
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801193
3-(2-butan-2-yloxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801033
3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 54923523
3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 103049253
2-(2,2-difluoroethoxy)-5-methylaniline
CID 19622888
3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 102858082
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091
2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene
CID 155928767

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine (CID 60921910) is 3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine is Cc1ccc(OCC(F)F)c(C#CCN)c1.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine?
The InChIKey is MLIVAHFJYNUNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-9-4-5-11(16-8-12(13)14)10(7-9)3-2-6-15/h4-5,7,12H,6,8,15H2,1H3.
What are the key properties of 3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine?
3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine has a molecular weight of 225.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 60921910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).