4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one

C14H17F2NO — CID 116957084

IUPAC4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one
SMILESCNC(c1ccc(F)cc1F)C1CCC(=O)CC1
InChIInChI=1S/C14H17F2NO/c1-17-14(9-2-5-11(18)6-3-9)12-7-4-10(15)8-13(12)16/h4,7-9,14,17H,2-3,5-6H2,1H3
InChIKeyLWCZQWDMXPZHMC-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.98
Rot. Bonds3

About 4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one

4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one (PubChem CID 116957084) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one
PubChem CID116957084
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one
SMILESCNC(c1ccc(F)cc1F)C1CCC(=O)CC1
InChIInChI=1S/C14H17F2NO/c1-17-14(9-2-5-11(18)6-3-9)12-7-4-10(15)8-13(12)16/h4,7-9,14,17H,2-3,5-6H2,1H3
InChIKeyLWCZQWDMXPZHMC-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-fluorophenyl)-(methylamino)methyl]cyclohexan-1-one
CID 116957100
4-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclohexan-1-one
CID 116957071
4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-ol
CID 116957014
1-(2,4-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylmethanamine
CID 65411306
1-(2,4-difluorophenyl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine
CID 64731316
1-(2,4-difluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105143702
1-(2,4-difluorophenyl)-N-methyl-1-piperidin-3-ylmethanamine
CID 116951278
4-[(4-chlorophenyl)-(methylamino)methyl]cyclohexan-1-one
CID 116957064
4-[(2,5-difluorophenyl)-(methylamino)methyl]cyclohexan-1-ol
CID 116957012
1-(2-bromo-4-fluorophenyl)-1-cycloheptyl-N-methylmethanamine
CID 105027896
1-(2,4-difluorophenyl)-1-(1,4-dithian-2-yl)-N-methylmethanamine
CID 79966631
N-[cyclobutyl-(2,4-difluorophenyl)methyl]propan-1-amine
CID 43496319

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one?
The IUPAC name of 4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one (CID 116957084) is 4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one?
The canonical SMILES for 4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one is CNC(c1ccc(F)cc1F)C1CCC(=O)CC1.
What is the InChIKey of 4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one?
The InChIKey is LWCZQWDMXPZHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-17-14(9-2-5-11(18)6-3-9)12-7-4-10(15)8-13(12)16/h4,7-9,14,17H,2-3,5-6H2,1H3.
What are the key properties of 4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one?
4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one has a molecular weight of 253.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)-(methylamino)methyl]cyclohexan-1-one is sourced from PubChem (CID 116957084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).