1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone

C15H20F2N2O — CID 60572912

IUPAC1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone
SMILESCN(CC(=O)N1CCCCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O/c1-18(12-6-7-13(16)14(17)10-12)11-15(20)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyXHQCHAYJDBXWNQ-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.80
Rot. Bonds3

About 1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone

1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone (PubChem CID 60572912) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone
PubChem CID60572912
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone
SMILESCN(CC(=O)N1CCCCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O/c1-18(12-6-7-13(16)14(17)10-12)11-15(20)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyXHQCHAYJDBXWNQ-UHFFFAOYSA-N
XLogP2.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 115368032
2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone
CID 43275613
2-[methyl(naphthalen-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 78790285
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
2-amino-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzamide
CID 61440357
3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde
CID 106529148
2-[3-(aminomethyl)-N-methylanilino]-1-pyrrolidin-1-ylethanone
CID 62969965
1-[2-(4-fluoro-N-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 62657443
2-(4-fluoro-N-methylanilino)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 87014867
N-(3-chloro-4-fluorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 967280
2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone
CID 61438204
2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 80753039

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone (CID 60572912) is 1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone is CN(CC(=O)N1CCCCCC1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone?
The InChIKey is XHQCHAYJDBXWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-18(12-6-7-13(16)14(17)10-12)11-15(20)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone?
1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone has a molecular weight of 282.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone is sourced from PubChem (CID 60572912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).