4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol

C14H18F3NO — CID 107407391

IUPAC4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol
SMILESCC1(O)CCCN(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C14H18F3NO/c1-13(19)7-4-9-18(10-8-13)12-6-3-2-5-11(12)14(15,16)17/h2-3,5-6,19H,4,7-10H2,1H3
InChIKeyQRIPOBYBUYZDNH-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.45
Rot. Bonds1

About 4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol

4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol (PubChem CID 107407391) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol
PubChem CID107407391
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol
SMILESCC1(O)CCCN(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C14H18F3NO/c1-13(19)7-4-9-18(10-8-13)12-6-3-2-5-11(12)14(15,16)17/h2-3,5-6,19H,4,7-10H2,1H3
InChIKeyQRIPOBYBUYZDNH-UHFFFAOYSA-N
XLogP3.45
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol?
The IUPAC name of 4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol (CID 107407391) is 4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol.
What is the SMILES notation for 4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol?
The canonical SMILES for 4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol is CC1(O)CCCN(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol?
The InChIKey is QRIPOBYBUYZDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-13(19)7-4-9-18(10-8-13)12-6-3-2-5-11(12)14(15,16)17/h2-3,5-6,19H,4,7-10H2,1H3.
What are the key properties of 4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol?
4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol has a molecular weight of 273.30 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol is sourced from PubChem (CID 107407391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).