[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid

C15H15F5N2O3 — CID 77307610

IUPAC[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
SMILESO=C(O)NC1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H15F5N2O3/c16-10-3-1-2-9(12(10)17)8-4-5-11(21-14(24)25)13(23)22(6-8)7-15(18,19)20/h1-3,8,11,21H,4-7H2,(H,24,25)
InChIKeyQZDQWCRNLHHWOO-UHFFFAOYSA-N
MW366.29 g/mol
LogP2.87
Rot. Bonds3

About [6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid

[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid (PubChem CID 77307610) has the molecular formula C15H15F5N2O3 and a molecular weight of 366.29 g/mol. Its IUPAC name is [6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid.

Molecular Properties

Compound Name[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
PubChem CID77307610
Molecular FormulaC15H15F5N2O3
Molecular Weight366.29 g/mol
Exact Mass366.10
IUPAC Name[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
SMILESO=C(O)NC1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H15F5N2O3/c16-10-3-1-2-9(12(10)17)8-4-5-11(21-14(24)25)13(23)22(6-8)7-15(18,19)20/h1-3,8,11,21H,4-7H2,(H,24,25)
InChIKeyQZDQWCRNLHHWOO-UHFFFAOYSA-N
XLogP2.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid?
The IUPAC name of [6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid (CID 77307610) is [6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid.
What is the SMILES notation for [6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid?
The canonical SMILES for [6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid is O=C(O)NC1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O.
What is the InChIKey of [6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid?
The InChIKey is QZDQWCRNLHHWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5N2O3/c16-10-3-1-2-9(12(10)17)8-4-5-11(21-14(24)25)13(23)22(6-8)7-15(18,19)20/h1-3,8,11,21H,4-7H2,(H,24,25).
What are the key properties of [6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid?
[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid has a molecular weight of 366.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid is sourced from PubChem (CID 77307610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).