azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone

C14H18F3NO3 — CID 3240013

IUPACazepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(COCC(F)(F)F)o1)N1CCCCCC1
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)10-20-9-11-5-6-12(21-11)13(19)18-7-3-1-2-4-8-18/h5-6H,1-4,7-10H2
InChIKeyNYNKDCKLXBPPCC-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.37
Rot. Bonds4

About azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone

azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone (PubChem CID 3240013) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone
PubChem CID3240013
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Nameazepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(COCC(F)(F)F)o1)N1CCCCCC1
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)10-20-9-11-5-6-12(21-11)13(19)18-7-3-1-2-4-8-18/h5-6H,1-4,7-10H2
InChIKeyNYNKDCKLXBPPCC-UHFFFAOYSA-N
XLogP3.37
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone (CID 3240013) is azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone is O=C(c1ccc(COCC(F)(F)F)o1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone?
The InChIKey is NYNKDCKLXBPPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c15-14(16,17)10-20-9-11-5-6-12(21-11)13(19)18-7-3-1-2-4-8-18/h5-6H,1-4,7-10H2.
What are the key properties of azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone?
azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone has a molecular weight of 305.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methanone is sourced from PubChem (CID 3240013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).