2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol

C13H18F2N2O — CID 123535417

IUPAC2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol
SMILESC/N=C/C(C)(NC(CO)c1ccccc1)C(F)F
InChIInChI=1S/C13H18F2N2O/c1-13(9-16-2,12(14)15)17-11(8-18)10-6-4-3-5-7-10/h3-7,9,11-12,17-18H,8H2,1-2H3/b16-9+
InChIKeyFOWZKWQBJPIDEQ-CXUHLZMHSA-N
MW256.30 g/mol
LogP2.03
Rot. Bonds6

About 2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol

2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol (PubChem CID 123535417) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol.

Molecular Properties

Compound Name2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol
PubChem CID123535417
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol
SMILESC/N=C/C(C)(NC(CO)c1ccccc1)C(F)F
InChIInChI=1S/C13H18F2N2O/c1-13(9-16-2,12(14)15)17-11(8-18)10-6-4-3-5-7-10/h3-7,9,11-12,17-18H,8H2,1-2H3/b16-9+
InChIKeyFOWZKWQBJPIDEQ-CXUHLZMHSA-N
XLogP2.03
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol?
The IUPAC name of 2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol (CID 123535417) is 2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol.
What is the SMILES notation for 2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol?
The canonical SMILES for 2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol is C/N=C/C(C)(NC(CO)c1ccccc1)C(F)F.
What is the InChIKey of 2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol?
The InChIKey is FOWZKWQBJPIDEQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-13(9-16-2,12(14)15)17-11(8-18)10-6-4-3-5-7-10/h3-7,9,11-12,17-18H,8H2,1-2H3/b16-9+.
What are the key properties of 2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol?
2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol has a molecular weight of 256.30 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-difluoro-2-methyl-3-methyliminopropan-2-yl)amino]-2-phenylethanol is sourced from PubChem (CID 123535417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).