4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol

C10H18F3NO — CID 107407748

IUPAC4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol
SMILESCC1(O)CCCN(CCC(F)(F)F)CC1
InChIInChI=1S/C10H18F3NO/c1-9(15)3-2-6-14(7-4-9)8-5-10(11,12)13/h15H,2-8H2,1H3
InChIKeyKKHQEZBBKJCVCO-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.18
Rot. Bonds2

About 4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol

4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol (PubChem CID 107407748) has the molecular formula C10H18F3NO and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol
PubChem CID107407748
Molecular FormulaC10H18F3NO
Molecular Weight225.25 g/mol
Exact Mass225.13
IUPAC Name4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol
SMILESCC1(O)CCCN(CCC(F)(F)F)CC1
InChIInChI=1S/C10H18F3NO/c1-9(15)3-2-6-14(7-4-9)8-5-10(11,12)13/h15H,2-8H2,1H3
InChIKeyKKHQEZBBKJCVCO-UHFFFAOYSA-N
XLogP2.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol?
The IUPAC name of 4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol (CID 107407748) is 4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol.
What is the SMILES notation for 4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol?
The canonical SMILES for 4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol is CC1(O)CCCN(CCC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol?
The InChIKey is KKHQEZBBKJCVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO/c1-9(15)3-2-6-14(7-4-9)8-5-10(11,12)13/h15H,2-8H2,1H3.
What are the key properties of 4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol?
4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol has a molecular weight of 225.25 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol is sourced from PubChem (CID 107407748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).