3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride

C8H15ClF3NO — CID 118798623

IUPAC3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride
SMILESCC1CNCCCC1(O)C(F)(F)F.Cl
InChIInChI=1S/C8H14F3NO.ClH/c1-6-5-12-4-2-3-7(6,13)8(9,10)11;/h6,12-13H,2-5H2,1H3;1H
InChIKeyANRAYEWHCSIYNG-UHFFFAOYSA-N
MW233.66 g/mol
LogP1.72
Rot. Bonds

About 3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride

3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride (PubChem CID 118798623) has the molecular formula C8H15ClF3NO and a molecular weight of 233.66 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride
PubChem CID118798623
Molecular FormulaC8H15ClF3NO
Molecular Weight233.66 g/mol
Exact Mass233.08
IUPAC Name3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride
SMILESCC1CNCCCC1(O)C(F)(F)F.Cl
InChIInChI=1S/C8H14F3NO.ClH/c1-6-5-12-4-2-3-7(6,13)8(9,10)11;/h6,12-13H,2-5H2,1H3;1H
InChIKeyANRAYEWHCSIYNG-UHFFFAOYSA-N
XLogP1.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride?
The IUPAC name of 3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride (CID 118798623) is 3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride.
What is the SMILES notation for 3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride?
The canonical SMILES for 3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride is CC1CNCCCC1(O)C(F)(F)F.Cl.
What is the InChIKey of 3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride?
The InChIKey is ANRAYEWHCSIYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO.ClH/c1-6-5-12-4-2-3-7(6,13)8(9,10)11;/h6,12-13H,2-5H2,1H3;1H.
What are the key properties of 3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride?
3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride has a molecular weight of 233.66 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethyl)azepan-4-ol;hydrochloride is sourced from PubChem (CID 118798623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).