[1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol

C10H18F3NO — CID 116637480

IUPAC[1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1CCC(F)(F)F
InChIInChI=1S/C10H18F3NO/c11-10(12,13)5-7-14-6-3-1-2-4-9(14)8-15/h9,15H,1-8H2
InChIKeyVKYFLYQLJFTXGD-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.18
Rot. Bonds3

About [1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol

[1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol (PubChem CID 116637480) has the molecular formula C10H18F3NO and a molecular weight of 225.25 g/mol. Its IUPAC name is [1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol
PubChem CID116637480
Molecular FormulaC10H18F3NO
Molecular Weight225.25 g/mol
Exact Mass225.13
IUPAC Name[1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1CCC(F)(F)F
InChIInChI=1S/C10H18F3NO/c11-10(12,13)5-7-14-6-3-1-2-4-9(14)8-15/h9,15H,1-8H2
InChIKeyVKYFLYQLJFTXGD-UHFFFAOYSA-N
XLogP2.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 [1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol?
The IUPAC name of [1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol (CID 116637480) is [1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol is OCC1CCCCCN1CCC(F)(F)F.
What is the InChIKey of [1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol?
The InChIKey is VKYFLYQLJFTXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO/c11-10(12,13)5-7-14-6-3-1-2-4-9(14)8-15/h9,15H,1-8H2.
What are the key properties of [1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol?
[1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol has a molecular weight of 225.25 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3,3-trifluoropropyl)azepan-2-yl]methanol is sourced from PubChem (CID 116637480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).