4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C15H19F2NO3 — CID 106499906

IUPAC4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1cc(F)c(NCC2(O)CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C15H19F2NO3/c1-9-6-12(17)13(7-11(9)16)18-8-15(21)4-2-10(3-5-15)14(19)20/h6-7,10,18,21H,2-5,8H2,1H3,(H,19,20)
InChIKeyYIRSNMHGAWJACI-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.69
Rot. Bonds4

About 4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499906) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499906
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1cc(F)c(NCC2(O)CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C15H19F2NO3/c1-9-6-12(17)13(7-11(9)16)18-8-15(21)4-2-10(3-5-15)14(19)20/h6-7,10,18,21H,2-5,8H2,1H3,(H,19,20)
InChIKeyYIRSNMHGAWJACI-UHFFFAOYSA-N
XLogP2.69
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499023
4-[(2-fluoro-6-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499820
4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499151
4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499058
4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 107607106
4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499815
4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499273
4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499005
4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
CID 106499024
4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499611
4-hydroxy-4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106190822
4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499162

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499906) is 4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is Cc1cc(F)c(NCC2(O)CCC(C(=O)O)CC2)cc1F.
What is the InChIKey of 4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is YIRSNMHGAWJACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-9-6-12(17)13(7-11(9)16)18-8-15(21)4-2-10(3-5-15)14(19)20/h6-7,10,18,21H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).