4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one

C14H17F2NO — CID 115240084

IUPAC4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one
SMILESCN(CC1CCC(=O)CC1)c1cc(F)ccc1F
InChIInChI=1S/C14H17F2NO/c1-17(9-10-2-5-12(18)6-3-10)14-8-11(15)4-7-13(14)16/h4,7-8,10H,2-3,5-6,9H2,1H3
InChIKeyWRMVMTZHYVQXKW-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.16
Rot. Bonds3

About 4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one

4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one (PubChem CID 115240084) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one
PubChem CID115240084
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one
SMILESCN(CC1CCC(=O)CC1)c1cc(F)ccc1F
InChIInChI=1S/C14H17F2NO/c1-17(9-10-2-5-12(18)6-3-10)14-8-11(15)4-7-13(14)16/h4,7-8,10H,2-3,5-6,9H2,1H3
InChIKeyWRMVMTZHYVQXKW-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 115209874
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CID 115240065
4-[(2,5-difluorophenyl)methyl]cyclohexan-1-one
CID 83261542
4-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]cyclohexan-1-one
CID 115240285
(2,5-difluoro-N-methylanilino)methanethiol
CID 115227749
2,5-difluoro-N-methyl-N-(4-oxocyclohexyl)benzamide
CID 79120708
5-chloro-N-ethyl-2-fluoro-N-methylaniline
CID 115259333
[2-[cyclohexylmethyl(methyl)amino]-5-fluorophenyl]methanol
CID 61446000
2,5-difluoro-N-(hydrazinylmethyl)-N-methylaniline
CID 115260602
N-(cyclopropylmethyl)-2,4-difluoro-N-methylbenzamide
CID 94158144
5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
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N-(cyclohexylmethyl)-4-fluoro-N-methyl-2-(methylaminomethyl)aniline
CID 61446915

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one?
The IUPAC name of 4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one (CID 115240084) is 4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one?
The canonical SMILES for 4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one is CN(CC1CCC(=O)CC1)c1cc(F)ccc1F.
What is the InChIKey of 4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one?
The InChIKey is WRMVMTZHYVQXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-17(9-10-2-5-12(18)6-3-10)14-8-11(15)4-7-13(14)16/h4,7-8,10H,2-3,5-6,9H2,1H3.
What are the key properties of 4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one?
4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one has a molecular weight of 253.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluoro-N-methylanilino)methyl]cyclohexan-1-one is sourced from PubChem (CID 115240084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).