(4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone

C16H22FNO — CID 80711269

IUPAC(4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCC(C)(C)CC2)c1F
InChIInChI=1S/C16H22FNO/c1-12-6-4-7-13(14(12)17)15(19)18-10-5-8-16(2,3)9-11-18/h4,6-7H,5,8-11H2,1-3H3
InChIKeyWDOAGYYBJHVZEA-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.79
Rot. Bonds1

About (4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone

(4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone (PubChem CID 80711269) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is (4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name(4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone
PubChem CID80711269
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name(4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCC(C)(C)CC2)c1F
InChIInChI=1S/C16H22FNO/c1-12-6-4-7-13(14(12)17)15(19)18-10-5-8-16(2,3)9-11-18/h4,6-7H,5,8-11H2,1-3H3
InChIKeyWDOAGYYBJHVZEA-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107952535
(4,4-dimethylpiperidin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103639314
(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718430
(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80717951
(2-fluoro-3-methylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 81481697
(2,3-difluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036846
(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406728
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-fluoro-3-methylphenyl)methanone
CID 80711261
[4-(2-fluoro-3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 154833021
(3-amino-3-methylazetidin-1-yl)-(2-fluoro-3-methylphenyl)methanone
CID 81479030
(5-amino-2-fluoro-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103296424

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone?
The IUPAC name of (4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone (CID 80711269) is (4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for (4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone?
The canonical SMILES for (4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCC(C)(C)CC2)c1F.
What is the InChIKey of (4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone?
The InChIKey is WDOAGYYBJHVZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-12-6-4-7-13(14(12)17)15(19)18-10-5-8-16(2,3)9-11-18/h4,6-7H,5,8-11H2,1-3H3.
What are the key properties of (4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone?
(4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone has a molecular weight of 263.36 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 80711269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).