3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol

C10H10F3N3O — CID 21018273

IUPAC3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol
SMILESCc1ccccc1C(O)(CN=[N+]=[N-])C(F)(F)F
InChIInChI=1S/C10H10F3N3O/c1-7-4-2-3-5-8(7)9(17,6-15-16-14)10(11,12)13/h2-5,17H,6H2,1H3
InChIKeyGLPOLGKTELPMHW-UHFFFAOYSA-N
MW245.20 g/mol
LogP3.06
Rot. Bonds3

About 3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol

3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol (PubChem CID 21018273) has the molecular formula C10H10F3N3O and a molecular weight of 245.20 g/mol. Its IUPAC name is 3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol
PubChem CID21018273
Molecular FormulaC10H10F3N3O
Molecular Weight245.20 g/mol
Exact Mass245.08
IUPAC Name3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol
SMILESCc1ccccc1C(O)(CN=[N+]=[N-])C(F)(F)F
InChIInChI=1S/C10H10F3N3O/c1-7-4-2-3-5-8(7)9(17,6-15-16-14)10(11,12)13/h2-5,17H,6H2,1H3
InChIKeyGLPOLGKTELPMHW-UHFFFAOYSA-N
XLogP3.06
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-Amino-2-phenylpropan-2-ol
CID 12362998
3-Amino-1,1,1-trifluoro-2-phenylpropan-2-ol
CID 21024138
(S)-2-Azido-1-phenylethanol
CID 147803
(R)-2-Azido-1-phenylethanol
CID 154446
1-Amino-2-(4-fluorophenyl)propan-2-ol
CID 24271637
1-Amino-2-phenylbutan-2-ol
CID 17831
1-Amino-2-phenylbutan-2-olato--hydrogen chlorido (1/1)
CID 17830
2-Amino-1-[2-(trifluoromethyl)phenyl]ethan-1-ol
CID 13854746
2-Amino-1-(2-(trifluoromethyl)phenyl)ethanol hydrochloride
CID 53399133
1-Amino-2-(3-fluorophenyl)propan-2-ol
CID 62774359
1,1,1-Trifluoro-3-nitro-2-phenylpropan-2-ol
CID 12808785
(1R)-2-azido-1-(4-fluorophenyl)ethan-1-ol
CID 15253644

Frequently Asked Questions

What is the IUPAC name of 3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol?
The IUPAC name of 3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol (CID 21018273) is 3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol.
What is the SMILES notation for 3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol?
The canonical SMILES for 3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol is Cc1ccccc1C(O)(CN=[N+]=[N-])C(F)(F)F.
What is the InChIKey of 3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol?
The InChIKey is GLPOLGKTELPMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O/c1-7-4-2-3-5-8(7)9(17,6-15-16-14)10(11,12)13/h2-5,17H,6H2,1H3.
What are the key properties of 3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol?
3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol has a molecular weight of 245.20 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1,1,1-trifluoro-2-(2-methylphenyl)propan-2-ol is sourced from PubChem (CID 21018273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).