1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid

C12H21F3N2O2 — CID 65075763

IUPAC1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid
SMILESCCCN1CCCC(NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H21F3N2O2/c1-2-6-17-7-3-4-11(5-8-17,10(18)19)16-9-12(13,14)15/h16H,2-9H2,1H3,(H,18,19)
InChIKeyVYJYXZGTQTYPAK-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.86
Rot. Bonds5

About 1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid

1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid (PubChem CID 65075763) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid
PubChem CID65075763
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid
SMILESCCCN1CCCC(NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H21F3N2O2/c1-2-6-17-7-3-4-11(5-8-17,10(18)19)16-9-12(13,14)15/h16H,2-9H2,1H3,(H,18,19)
InChIKeyVYJYXZGTQTYPAK-UHFFFAOYSA-N
XLogP1.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
The IUPAC name of 1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid (CID 65075763) is 1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid.
What is the SMILES notation for 1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
The canonical SMILES for 1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid is CCCN1CCCC(NCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
The InChIKey is VYJYXZGTQTYPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-2-6-17-7-3-4-11(5-8-17,10(18)19)16-9-12(13,14)15/h16H,2-9H2,1H3,(H,18,19).
What are the key properties of 1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid has a molecular weight of 282.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid is sourced from PubChem (CID 65075763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).