[2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol

C12H15BrF3NO — CID 114060308

IUPAC[2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol
SMILESCC(C)N(CC(F)(F)F)c1ccc(CO)c(Br)c1
InChIInChI=1S/C12H15BrF3NO/c1-8(2)17(7-12(14,15)16)10-4-3-9(6-18)11(13)5-10/h3-5,8,18H,6-7H2,1-2H3
InChIKeyJQBANIQCZOMAOH-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.72
Rot. Bonds4

About [2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol

[2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol (PubChem CID 114060308) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is [2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol.

Molecular Properties

Compound Name[2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol
PubChem CID114060308
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name[2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol
SMILESCC(C)N(CC(F)(F)F)c1ccc(CO)c(Br)c1
InChIInChI=1S/C12H15BrF3NO/c1-8(2)17(7-12(14,15)16)10-4-3-9(6-18)11(13)5-10/h3-5,8,18H,6-7H2,1-2H3
InChIKeyJQBANIQCZOMAOH-UHFFFAOYSA-N
XLogP3.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082268
4-[1-(methylamino)ethyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 55010763
[4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrimidin-5-yl]methanol
CID 83184457
4-(aminomethyl)-3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 107274847
[4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methylphenyl]methanol
CID 62135558
[2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol
CID 155812949
3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol
CID 62135214
4-bromo-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 112706112
3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 82799642
[2-chloro-6-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol
CID 55010201
2-(1-aminoethyl)-5-bromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 82968921
N-propan-2-yl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)tetrazolo[1,5-a]quinolin-7-amine
CID 142728135

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol?
The IUPAC name of [2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol (CID 114060308) is [2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol.
What is the SMILES notation for [2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol?
The canonical SMILES for [2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol is CC(C)N(CC(F)(F)F)c1ccc(CO)c(Br)c1.
What is the InChIKey of [2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol?
The InChIKey is JQBANIQCZOMAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-8(2)17(7-12(14,15)16)10-4-3-9(6-18)11(13)5-10/h3-5,8,18H,6-7H2,1-2H3.
What are the key properties of [2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol?
[2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol has a molecular weight of 326.16 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol is sourced from PubChem (CID 114060308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).