1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid

C12H19F3N2O3 — CID 115444680

IUPAC1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(NCC(F)(F)F)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)8-17-10(20)16-7-11(9(18)19)5-3-1-2-4-6-11/h1-8H2,(H,18,19)(H2,16,17,20)
InChIKeyVMIGJXBUXCMIEL-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.27
Rot. Bonds4

About 1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid

1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid (PubChem CID 115444680) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
PubChem CID115444680
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(NCC(F)(F)F)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)8-17-10(20)16-7-11(9(18)19)5-3-1-2-4-6-11/h1-8H2,(H,18,19)(H2,16,17,20)
InChIKeyVMIGJXBUXCMIEL-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 1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid (CID 115444680) is 1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid is O=C(NCC(F)(F)F)NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is VMIGJXBUXCMIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)8-17-10(20)16-7-11(9(18)19)5-3-1-2-4-6-11/h1-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-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 1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115444680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).