3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid

C12H19F3N2O3 — CID 63227547

IUPAC3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)NCCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O3/c1-8-3-2-4-11(7-8,9(18)19)17-10(20)16-6-5-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLXEZHEDKSUUZIT-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.27
Rot. Bonds4

About 3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid

3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 63227547) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID63227547
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)NCCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O3/c1-8-3-2-4-11(7-8,9(18)19)17-10(20)16-6-5-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLXEZHEDKSUUZIT-UHFFFAOYSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 63227547) is 3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)NCCC(F)(F)F)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is LXEZHEDKSUUZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-8-3-2-4-11(7-8,9(18)19)17-10(20)16-6-5-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid?
3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63227547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).