1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid

C13H21F3N2O3 — CID 115436972

IUPAC1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(CCC(F)(F)F)C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H21F3N2O3/c1-18(8-7-13(14,15)16)11(21)17-9-12(10(19)20)5-3-2-4-6-12/h2-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyPDKRQBOPGNWSMU-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.62
Rot. Bonds5

About 1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436972) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115436972
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(CCC(F)(F)F)C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H21F3N2O3/c1-18(8-7-13(14,15)16)11(21)17-9-12(10(19)20)5-3-2-4-6-12/h2-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyPDKRQBOPGNWSMU-UHFFFAOYSA-N
XLogP2.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 115436972) is 1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid is CN(CCC(F)(F)F)C(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PDKRQBOPGNWSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-18(8-7-13(14,15)16)11(21)17-9-12(10(19)20)5-3-2-4-6-12/h2-9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).