azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone

C14H16F3NO — CID 1245253

IUPACazepan-1-yl-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCCCCC1
InChIInChI=1S/C14H16F3NO/c15-14(16,17)12-7-5-6-11(10-12)13(19)18-8-3-1-2-4-9-18/h5-7,10H,1-4,8-9H2
InChIKeyBBGOQYLGHWDYOU-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.72
Rot. Bonds1

About azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone

azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 1245253) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(trifluoromethyl)phenyl]methanone
PubChem CID1245253
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Nameazepan-1-yl-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCCCCC1
InChIInChI=1S/C14H16F3NO/c15-14(16,17)12-7-5-6-11(10-12)13(19)18-8-3-1-2-4-9-18/h5-7,10H,1-4,8-9H2
InChIKeyBBGOQYLGHWDYOU-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone (CID 1245253) is azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is BBGOQYLGHWDYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c15-14(16,17)12-7-5-6-11(10-12)13(19)18-8-3-1-2-4-9-18/h5-7,10H,1-4,8-9H2.
What are the key properties of azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone?
azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 271.28 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 1245253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).