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

C10H17F3N2O2 — CID 65075375

IUPAC1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid
SMILESCN1CCCC(NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C10H17F3N2O2/c1-15-5-2-3-9(4-6-15,8(16)17)14-7-10(11,12)13/h14H,2-7H2,1H3,(H,16,17)
InChIKeyBPJJRBLXGZABCA-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.08
Rot. Bonds3

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

1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid (PubChem CID 65075375) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid
PubChem CID65075375
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid
SMILESCN1CCCC(NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C10H17F3N2O2/c1-15-5-2-3-9(4-6-15,8(16)17)14-7-10(11,12)13/h14H,2-7H2,1H3,(H,16,17)
InChIKeyBPJJRBLXGZABCA-UHFFFAOYSA-N
XLogP1.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
The IUPAC name of 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid (CID 65075375) is 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
The canonical SMILES for 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid is CN1CCCC(NCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
The InChIKey is BPJJRBLXGZABCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-15-5-2-3-9(4-6-15,8(16)17)14-7-10(11,12)13/h14H,2-7H2,1H3,(H,16,17).
What are the key properties of 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid is sourced from PubChem (CID 65075375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).