4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol

C9H16F3NO — CID 107407980

IUPAC4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
SMILESCC1(O)CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO/c1-8(14)3-2-5-13(6-4-8)7-9(10,11)12/h14H,2-7H2,1H3
InChIKeyZQXBRBXUUZXNSA-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.79
Rot. Bonds1

About 4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol

4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol (PubChem CID 107407980) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
PubChem CID107407980
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
SMILESCC1(O)CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO/c1-8(14)3-2-5-13(6-4-8)7-9(10,11)12/h14H,2-7H2,1H3
InChIKeyZQXBRBXUUZXNSA-UHFFFAOYSA-N
XLogP1.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol (CID 107407980) is 4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol is CC1(O)CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol?
The InChIKey is ZQXBRBXUUZXNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-8(14)3-2-5-13(6-4-8)7-9(10,11)12/h14H,2-7H2,1H3.
What are the key properties of 4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol?
4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol has a molecular weight of 211.23 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol is sourced from PubChem (CID 107407980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).