4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid

C11H17F3N2O3 — CID 55175145

IUPAC4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NCCC(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)5-6-15-10(19)16-8-3-1-7(2-4-8)9(17)18/h7-8H,1-6H2,(H,17,18)(H2,15,16,19)
InChIKeyNDYMHNOVSDMPGU-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.88
Rot. Bonds4

About 4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid

4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 55175145) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID55175145
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NCCC(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)5-6-15-10(19)16-8-3-1-7(2-4-8)9(17)18/h7-8H,1-6H2,(H,17,18)(H2,15,16,19)
InChIKeyNDYMHNOVSDMPGU-UHFFFAOYSA-N
XLogP1.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 55175145) is 4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid is O=C(NCCC(F)(F)F)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is NDYMHNOVSDMPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)5-6-15-10(19)16-8-3-1-7(2-4-8)9(17)18/h7-8H,1-6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55175145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).