1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone

C15H20F2N2O — CID 103585764

IUPAC1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone
SMILESCc1cc(F)c(NCC(=O)N2CCCCCC2)cc1F
InChIInChI=1S/C15H20F2N2O/c1-11-8-13(17)14(9-12(11)16)18-10-15(20)19-6-4-2-3-5-7-19/h8-9,18H,2-7,10H2,1H3
InChIKeyDCKYUKMPYMLWAD-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.09
Rot. Bonds3

About 1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone

1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone (PubChem CID 103585764) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone
PubChem CID103585764
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone
SMILESCc1cc(F)c(NCC(=O)N2CCCCCC2)cc1F
InChIInChI=1S/C15H20F2N2O/c1-11-8-13(17)14(9-12(11)16)18-10-15(20)19-6-4-2-3-5-7-19/h8-9,18H,2-7,10H2,1H3
InChIKeyDCKYUKMPYMLWAD-UHFFFAOYSA-N
XLogP3.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-piperidin-1-yl-2-(2,4,5-trifluoroanilino)ethanone
CID 55118306
1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
CID 103238791
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 103238734
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 60631356
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone
CID 107573726
2-(2-fluoro-6-methylanilino)-1-piperidin-1-ylethanone
CID 115909087
1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
CID 28572456
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2-(2,4,5-trifluoroanilino)acetamide
CID 75475826
3-fluoro-4-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 79769787
methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 75497888

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone (CID 103585764) is 1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone is Cc1cc(F)c(NCC(=O)N2CCCCCC2)cc1F.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone?
The InChIKey is DCKYUKMPYMLWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-11-8-13(17)14(9-12(11)16)18-10-15(20)19-6-4-2-3-5-7-19/h8-9,18H,2-7,10H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone?
1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone has a molecular weight of 282.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone is sourced from PubChem (CID 103585764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).