[4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane

C13H23F3N2O — CID 143325754

IUPAC[4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane
SMILESCC.CC.NC(N)(c1ccc(CO)cc1)C(F)(F)F
InChIInChI=1S/C9H11F3N2O.2C2H6/c10-9(11,12)8(13,14)7-3-1-6(5-15)2-4-7;2*1-2/h1-4,15H,5,13-14H2;2*1-2H3
InChIKeyHHQRMUFUGHAWJI-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.86
Rot. Bonds2

About [4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane

[4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane (PubChem CID 143325754) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is [4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane.

Molecular Properties

Compound Name[4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane
PubChem CID143325754
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name[4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane
SMILESCC.CC.NC(N)(c1ccc(CO)cc1)C(F)(F)F
InChIInChI=1S/C9H11F3N2O.2C2H6/c10-9(11,12)8(13,14)7-3-1-6(5-15)2-4-7;2*1-2/h1-4,15H,5,13-14H2;2*1-2H3
InChIKeyHHQRMUFUGHAWJI-UHFFFAOYSA-N
XLogP2.86
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane?
The IUPAC name of [4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane (CID 143325754) is [4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane.
What is the SMILES notation for [4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane?
The canonical SMILES for [4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane is CC.CC.NC(N)(c1ccc(CO)cc1)C(F)(F)F.
What is the InChIKey of [4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane?
The InChIKey is HHQRMUFUGHAWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O.2C2H6/c10-9(11,12)8(13,14)7-3-1-6(5-15)2-4-7;2*1-2/h1-4,15H,5,13-14H2;2*1-2H3.
What are the key properties of [4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane?
[4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane has a molecular weight of 280.33 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methanol;ethane is sourced from PubChem (CID 143325754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).