1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid

C10H16F3NO2 — CID 60998837

IUPAC1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)CCCCCC1
InChIInChI=1S/C10H16F3NO2/c11-10(12,13)7-14-9(8(15)16)5-3-1-2-4-6-9/h14H,1-7H2,(H,15,16)
InChIKeyXBBNGJUPXHFLSS-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.32
Rot. Bonds3

About 1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid

1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid (PubChem CID 60998837) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid
PubChem CID60998837
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)CCCCCC1
InChIInChI=1S/C10H16F3NO2/c11-10(12,13)7-14-9(8(15)16)5-3-1-2-4-6-9/h14H,1-7H2,(H,15,16)
InChIKeyXBBNGJUPXHFLSS-UHFFFAOYSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid (CID 60998837) is 1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid is O=C(O)C1(NCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid?
The InChIKey is XBBNGJUPXHFLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c11-10(12,13)7-14-9(8(15)16)5-3-1-2-4-6-9/h14H,1-7H2,(H,15,16).
What are the key properties of 1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid?
1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid has a molecular weight of 239.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 60998837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).