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

C14H14F3NO3 — CID 63320607

IUPAC4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(OC2CCCCNC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)10-7-9(8-19)4-5-11(10)21-12-3-1-2-6-18-13(12)20/h4-5,7-8,12H,1-3,6H2,(H,18,20)
InChIKeyVTPSYKMDTMPCFT-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.57
Rot. Bonds3

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

4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde (PubChem CID 63320607) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde
PubChem CID63320607
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(OC2CCCCNC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)10-7-9(8-19)4-5-11(10)21-12-3-1-2-6-18-13(12)20/h4-5,7-8,12H,1-3,6H2,(H,18,20)
InChIKeyVTPSYKMDTMPCFT-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde (CID 63320607) is 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde is O=Cc1ccc(OC2CCCCNC2=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde?
The InChIKey is VTPSYKMDTMPCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-14(16,17)10-7-9(8-19)4-5-11(10)21-12-3-1-2-6-18-13(12)20/h4-5,7-8,12H,1-3,6H2,(H,18,20).
What are the key properties of 4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde?
4-(2-oxoazepan-3-yl)oxy-3-(trifluoromethyl)benzaldehyde has a molecular weight of 301.26 g/mol, XLogP of 2.57, 3 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)benzaldehyde is sourced from PubChem (CID 63320607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).