2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol

C12H16F3NO — CID 82981726

IUPAC2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
SMILESCC(C)N(Cc1ccccc1O)CC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-9(2)16(8-12(13,14)15)7-10-5-3-4-6-11(10)17/h3-6,9,17H,7-8H2,1-2H3
InChIKeySUUXIRJWVVWPIW-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.16
Rot. Bonds4

About 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol

2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol (PubChem CID 82981726) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
PubChem CID82981726
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
SMILESCC(C)N(Cc1ccccc1O)CC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-9(2)16(8-12(13,14)15)7-10-5-3-4-6-11(10)17/h3-6,9,17H,7-8H2,1-2H3
InChIKeySUUXIRJWVVWPIW-UHFFFAOYSA-N
XLogP3.16
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982576
2-[[propan-2-yl(propyl)amino]methyl]phenol
CID 79038025
3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82981574
2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 78924660
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile
CID 62920948
4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 55006653
N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 104557449
N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 55008993
4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 55006702
N-[[5-(ethylaminomethyl)-2-fluorophenyl]methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 107454440
N-[(2-hydrazinyl-3-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 107352890
ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol
CID 167677663

Frequently Asked Questions

What is the IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
The IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol (CID 82981726) is 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol is CC(C)N(Cc1ccccc1O)CC(F)(F)F.
What is the InChIKey of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
The InChIKey is SUUXIRJWVVWPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-9(2)16(8-12(13,14)15)7-10-5-3-4-6-11(10)17/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol has a molecular weight of 247.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol is sourced from PubChem (CID 82981726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).