1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid

C12H18F4N2O3 — CID 106294867

IUPAC1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NCC(F)(F)C(F)F)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H18F4N2O3/c13-8(14)12(15,16)7-17-10(21)18-11(9(19)20)5-3-1-2-4-6-11/h8H,1-7H2,(H,19,20)(H2,17,18,21)
InChIKeyYMVAAPGRBDLVDO-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.36
Rot. Bonds5

About 1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid

1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid (PubChem CID 106294867) has the molecular formula C12H18F4N2O3 and a molecular weight of 314.28 g/mol. Its IUPAC name is 1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid
PubChem CID106294867
Molecular FormulaC12H18F4N2O3
Molecular Weight314.28 g/mol
Exact Mass314.13
IUPAC Name1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NCC(F)(F)C(F)F)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H18F4N2O3/c13-8(14)12(15,16)7-17-10(21)18-11(9(19)20)5-3-1-2-4-6-11/h8H,1-7H2,(H,19,20)(H2,17,18,21)
InChIKeyYMVAAPGRBDLVDO-UHFFFAOYSA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid (CID 106294867) is 1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid is O=C(NCC(F)(F)C(F)F)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid?
The InChIKey is YMVAAPGRBDLVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4N2O3/c13-8(14)12(15,16)7-17-10(21)18-11(9(19)20)5-3-1-2-4-6-11/h8H,1-7H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid?
1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid has a molecular weight of 314.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3-tetrafluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 106294867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).