1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

C10H15F3N4O2 — CID 66189996

IUPAC1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILES[N-]=[N+]=NCCNC1(C(=O)O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C10H15F3N4O2/c11-10(12,13)7-1-3-9(4-2-7,8(18)19)15-5-6-16-17-14/h7,15H,1-6H2,(H,18,19)
InChIKeyXSXFWWZCBLGSMD-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.46
Rot. Bonds5

About 1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 66189996) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID66189996
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC Name1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILES[N-]=[N+]=NCCNC1(C(=O)O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C10H15F3N4O2/c11-10(12,13)7-1-3-9(4-2-7,8(18)19)15-5-6-16-17-14/h7,15H,1-6H2,(H,18,19)
InChIKeyXSXFWWZCBLGSMD-UHFFFAOYSA-N
XLogP2.46
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 66189996) is 1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is [N-]=[N+]=NCCNC1(C(=O)O)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is XSXFWWZCBLGSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2/c11-10(12,13)7-1-3-9(4-2-7,8(18)19)15-5-6-16-17-14/h7,15H,1-6H2,(H,18,19).
What are the key properties of 1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66189996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).