3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one

C16H19F2NO2 — CID 4775984

IUPAC3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=CN1CCCCCC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H19F2NO2/c17-16(18)21-14-7-5-13(6-8-14)15(20)9-12-19-10-3-1-2-4-11-19/h5-9,12,16H,1-4,10-11H2
InChIKeyDTPUFNLEHIHJBO-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.86
Rot. Bonds5

About 3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one

3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 4775984) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID4775984
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=CN1CCCCCC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H19F2NO2/c17-16(18)21-14-7-5-13(6-8-14)15(20)9-12-19-10-3-1-2-4-11-19/h5-9,12,16H,1-4,10-11H2
InChIKeyDTPUFNLEHIHJBO-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 4776070
3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 4866522
(E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one
CID 877875
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 6211513
(E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 178156558
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
4-(difluoromethoxy)-N-(4-piperidin-1-ylphenyl)benzamide
CID 3928894
(E)-1-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 6221662
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799
cyclobutyl-[4-(difluoromethoxy)phenyl]methanone
CID 115811389
(4-chloropiperidin-1-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 63390547
N-[4-(difluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47162409

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 4775984) is 3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is O=C(C=CN1CCCCCC1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is DTPUFNLEHIHJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c17-16(18)21-14-7-5-13(6-8-14)15(20)9-12-19-10-3-1-2-4-11-19/h5-9,12,16H,1-4,10-11H2.
What are the key properties of 3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 295.33 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 4775984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).