4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile

C14H13F3N2O2 — CID 115467913

IUPAC4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC2CCCCNC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)10-7-9(8-18)4-5-11(10)21-12-3-1-2-6-19-13(12)20/h4-5,7,12H,1-3,6H2,(H,19,20)
InChIKeyAFOUILATBCEMAL-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.62
Rot. Bonds2

About 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile

4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile (PubChem CID 115467913) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile
PubChem CID115467913
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC2CCCCNC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)10-7-9(8-18)4-5-11(10)21-12-3-1-2-6-19-13(12)20/h4-5,7,12H,1-3,6H2,(H,19,20)
InChIKeyAFOUILATBCEMAL-UHFFFAOYSA-N
XLogP2.62
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile (CID 115467913) is 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(OC2CCCCNC2=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile?
The InChIKey is AFOUILATBCEMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c15-14(16,17)10-7-9(8-18)4-5-11(10)21-12-3-1-2-6-19-13(12)20/h4-5,7,12H,1-3,6H2,(H,19,20).
What are the key properties of 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile?
4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile has a molecular weight of 298.26 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115467913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).