(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C15H19F2NO2 — CID 107406836

IUPAC(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(C)(O)CC2)c(F)cc1F
InChIInChI=1S/C15H19F2NO2/c1-10-8-11(13(17)9-12(10)16)14(19)18-6-3-4-15(2,20)5-7-18/h8-9,20H,3-7H2,1-2H3
InChIKeyMMBFGFTVFNSPJT-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.65
Rot. Bonds1

About (2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107406836) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is (2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107406836
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(C)(O)CC2)c(F)cc1F
InChIInChI=1S/C15H19F2NO2/c1-10-8-11(13(17)9-12(10)16)14(19)18-6-3-4-15(2,20)5-7-18/h8-9,20H,3-7H2,1-2H3
InChIKeyMMBFGFTVFNSPJT-UHFFFAOYSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluoro-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404168
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone
CID 107406546
(2-fluoro-4-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 70215265
(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404180
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107408933
1-(2,4-difluoro-5-methylbenzoyl)piperidin-4-one
CID 112548248
4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid
CID 81095842
(5-chloro-2-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404871
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406432
(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406728
(5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107526516
(5-chloro-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115532894

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107406836) is (2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is Cc1cc(C(=O)N2CCCC(C)(O)CC2)c(F)cc1F.
What is the InChIKey of (2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is MMBFGFTVFNSPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-10-8-11(13(17)9-12(10)16)14(19)18-6-3-4-15(2,20)5-7-18/h8-9,20H,3-7H2,1-2H3.
What are the key properties of (2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 283.32 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107406836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).