propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate

C11H18F3NO2 — CID 177327456

IUPACpropan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate
SMILESCC(C)OC(=O)N1CCCCCC1C(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-8(2)17-10(16)15-7-5-3-4-6-9(15)11(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyAYAXPTODFUCJKR-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.34
Rot. Bonds1

About propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate

propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate (PubChem CID 177327456) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate
PubChem CID177327456
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Namepropan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate
SMILESCC(C)OC(=O)N1CCCCCC1C(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-8(2)17-10(16)15-7-5-3-4-6-9(15)11(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyAYAXPTODFUCJKR-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate?
The IUPAC name of propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate (CID 177327456) is propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate?
The canonical SMILES for propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate is CC(C)OC(=O)N1CCCCCC1C(F)(F)F.
What is the InChIKey of propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate?
The InChIKey is AYAXPTODFUCJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-8(2)17-10(16)15-7-5-3-4-6-9(15)11(12,13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate?
propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(trifluoromethyl)azepane-1-carboxylate is sourced from PubChem (CID 177327456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).