1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid

C15H23F2NO3 — CID 120540468

IUPAC1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1CCC(F)(F)CC1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H23F2NO3/c1-18(14(13(20)21)7-3-2-4-8-14)12(19)11-5-9-15(16,17)10-6-11/h11H,2-10H2,1H3,(H,20,21)
InChIKeyQUJYNLRUBWGDDW-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.06
Rot. Bonds3

About 1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid

1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120540468) has the molecular formula C15H23F2NO3 and a molecular weight of 303.35 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120540468
Molecular FormulaC15H23F2NO3
Molecular Weight303.35 g/mol
Exact Mass303.16
IUPAC Name1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1CCC(F)(F)CC1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H23F2NO3/c1-18(14(13(20)21)7-3-2-4-8-14)12(19)11-5-9-15(16,17)10-6-11/h11H,2-10H2,1H3,(H,20,21)
InChIKeyQUJYNLRUBWGDDW-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid (CID 120540468) is 1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid is CN(C(=O)C1CCC(F)(F)CC1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QUJYNLRUBWGDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO3/c1-18(14(13(20)21)7-3-2-4-8-14)12(19)11-5-9-15(16,17)10-6-11/h11H,2-10H2,1H3,(H,20,21).
What are the key properties of 1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid?
1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 303.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).