2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol

C14H17BrF3NO — CID 61391378

IUPAC2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol
SMILESOc1c(Br)cccc1CNC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H17BrF3NO/c15-11-6-3-4-9(13(11)20)8-19-12-7-2-1-5-10(12)14(16,17)18/h3-4,6,10,12,19-20H,1-2,5,7-8H2
InChIKeyQQLKPNXZYMTDOA-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.37
Rot. Bonds3

About 2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol

2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol (PubChem CID 61391378) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol
PubChem CID61391378
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol
SMILESOc1c(Br)cccc1CNC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H17BrF3NO/c15-11-6-3-4-9(13(11)20)8-19-12-7-2-1-5-10(12)14(16,17)18/h3-4,6,10,12,19-20H,1-2,5,7-8H2
InChIKeyQQLKPNXZYMTDOA-UHFFFAOYSA-N
XLogP4.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol (CID 61391378) is 2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol is Oc1c(Br)cccc1CNC1CCCCC1C(F)(F)F.
What is the InChIKey of 2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol?
The InChIKey is QQLKPNXZYMTDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c15-11-6-3-4-9(13(11)20)8-19-12-7-2-1-5-10(12)14(16,17)18/h3-4,6,10,12,19-20H,1-2,5,7-8H2.
What are the key properties of 2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol?
2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol has a molecular weight of 352.19 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol is sourced from PubChem (CID 61391378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).