1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid

C16H20FNO3 — CID 120539250

IUPAC1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)N(C)C2(C(=O)O)CCCCC2)cc1F
InChIInChI=1S/C16H20FNO3/c1-11-6-7-12(10-13(11)17)14(19)18(2)16(15(20)21)8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,21)
InChIKeyYWDKYYRWZUTYTB-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.99
Rot. Bonds3

About 1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid

1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120539250) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120539250
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)N(C)C2(C(=O)O)CCCCC2)cc1F
InChIInChI=1S/C16H20FNO3/c1-11-6-7-12(10-13(11)17)14(19)18(2)16(15(20)21)8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,21)
InChIKeyYWDKYYRWZUTYTB-UHFFFAOYSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid (CID 120539250) is 1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid is Cc1ccc(C(=O)N(C)C2(C(=O)O)CCCCC2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YWDKYYRWZUTYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-11-6-7-12(10-13(11)17)14(19)18(2)16(15(20)21)8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,21).
What are the key properties of 1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid?
1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).