3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine

C12H11F4NO — CID 54969813

IUPAC3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(COCC(F)(F)F)ccc1F
InChIInChI=1S/C12H11F4NO/c13-11-4-3-9(6-10(11)2-1-5-17)7-18-8-12(14,15)16/h3-4,6H,5,7-8,17H2
InChIKeyHDQGAIMUZHGMIY-UHFFFAOYSA-N
MW261.22 g/mol
LogP2.21
Rot. Bonds3

About 3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine

3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine (PubChem CID 54969813) has the molecular formula C12H11F4NO and a molecular weight of 261.22 g/mol. Its IUPAC name is 3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine
PubChem CID54969813
Molecular FormulaC12H11F4NO
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Name3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(COCC(F)(F)F)ccc1F
InChIInChI=1S/C12H11F4NO/c13-11-4-3-9(6-10(11)2-1-5-17)7-18-8-12(14,15)16/h3-4,6H,5,7-8,17H2
InChIKeyHDQGAIMUZHGMIY-UHFFFAOYSA-N
XLogP2.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine (CID 54969813) is 3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1cc(COCC(F)(F)F)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is HDQGAIMUZHGMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO/c13-11-4-3-9(6-10(11)2-1-5-17)7-18-8-12(14,15)16/h3-4,6H,5,7-8,17H2.
What are the key properties of 3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine?
3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 261.22 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54969813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).