1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone

C15H19F2NO2 — CID 107405385

IUPAC1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(CC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C15H19F2NO2/c1-15(20)5-2-7-18(8-6-15)10-14(19)11-3-4-12(16)13(17)9-11/h3-4,9,20H,2,5-8,10H2,1H3
InChIKeyQSPVZVPSVSQIEB-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.38
Rot. Bonds3

About 1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone

1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone (PubChem CID 107405385) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
PubChem CID107405385
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(CC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C15H19F2NO2/c1-15(20)5-2-7-18(8-6-15)10-14(19)11-3-4-12(16)13(17)9-11/h3-4,9,20H,2,5-8,10H2,1H3
InChIKeyQSPVZVPSVSQIEB-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone
CID 107405289
1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456968
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107405314
1-[2-(3,4-difluorophenyl)-2-oxoethyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319121
1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one
CID 62050662
1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634971
2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 107405341
1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 54976721
1-(2,4-difluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 81103557
2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 107405306
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107408211
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3,4-difluorophenyl)ethanone
CID 79943652

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone (CID 107405385) is 1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone is CC1(O)CCCN(CC(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The InChIKey is QSPVZVPSVSQIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-15(20)5-2-7-18(8-6-15)10-14(19)11-3-4-12(16)13(17)9-11/h3-4,9,20H,2,5-8,10H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone?
1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone has a molecular weight of 283.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 107405385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).