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

C12H15ClF3NO — CID 82981574

IUPAC3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
SMILESCC(C)N(Cc1c(O)cccc1Cl)CC(F)(F)F
InChIInChI=1S/C12H15ClF3NO/c1-8(2)17(7-12(14,15)16)6-9-10(13)4-3-5-11(9)18/h3-5,8,18H,6-7H2,1-2H3
InChIKeyBSIKFTMCIVFDSK-UHFFFAOYSA-N
MW281.70 g/mol
LogP3.82
Rot. Bonds4

About 3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol

3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol (PubChem CID 82981574) has the molecular formula C12H15ClF3NO and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
PubChem CID82981574
Molecular FormulaC12H15ClF3NO
Molecular Weight281.70 g/mol
Exact Mass281.08
IUPAC Name3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
SMILESCC(C)N(Cc1c(O)cccc1Cl)CC(F)(F)F
InChIInChI=1S/C12H15ClF3NO/c1-8(2)17(7-12(14,15)16)6-9-10(13)4-3-5-11(9)18/h3-5,8,18H,6-7H2,1-2H3
InChIKeyBSIKFTMCIVFDSK-UHFFFAOYSA-N
XLogP3.82
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.82
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

3-chloro-2-[[ethyl(propan-2-yl)amino]methyl]phenol
CID 82977526
2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82981726
[2-chloro-6-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol
CID 55010201
4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 55006702
3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
CID 114317858
2,6-dichloro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 82833187
2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082257
3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol
CID 78959538
3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 114322202
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 63389222
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol
CID 115866682

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol (CID 82981574) is 3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol is CC(C)N(Cc1c(O)cccc1Cl)CC(F)(F)F.
What is the InChIKey of 3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
The InChIKey is BSIKFTMCIVFDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO/c1-8(2)17(7-12(14,15)16)6-9-10(13)4-3-5-11(9)18/h3-5,8,18H,6-7H2,1-2H3.
What are the key properties of 3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol has a molecular weight of 281.70 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol is sourced from PubChem (CID 82981574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).