1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid

C13H21F3N2O3 — CID 115521365

IUPAC1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NCCCC(F)(F)F)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)8-5-9-17-11(21)18-12(10(19)20)6-3-1-2-4-7-12/h1-9H2,(H,19,20)(H2,17,18,21)
InChIKeyHNYDGDUCUPTGSI-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.81
Rot. Bonds5

About 1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid

1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid (PubChem CID 115521365) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid
PubChem CID115521365
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NCCCC(F)(F)F)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)8-5-9-17-11(21)18-12(10(19)20)6-3-1-2-4-7-12/h1-9H2,(H,19,20)(H2,17,18,21)
InChIKeyHNYDGDUCUPTGSI-UHFFFAOYSA-N
XLogP2.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid (CID 115521365) is 1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid is O=C(NCCCC(F)(F)F)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid?
The InChIKey is HNYDGDUCUPTGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c14-13(15,16)8-5-9-17-11(21)18-12(10(19)20)6-3-1-2-4-7-12/h1-9H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid?
1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylcarbamoylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115521365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).