1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone

C21H34F3NO — CID 101402501

IUPAC1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone
SMILESC=CCC1(CC=C)CCCCCCCCCCCCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H34F3NO/c1-3-15-20(16-4-2)17-13-11-9-7-5-6-8-10-12-14-18-25(20)19(26)21(22,23)24/h3-4H,1-2,5-18H2
InChIKeyWHZMZNQALWJABL-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.57
Rot. Bonds4

About 1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone

1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone (PubChem CID 101402501) has the molecular formula C21H34F3NO and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone
PubChem CID101402501
Molecular FormulaC21H34F3NO
Molecular Weight373.50 g/mol
Exact Mass373.26
IUPAC Name1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone
SMILESC=CCC1(CC=C)CCCCCCCCCCCCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H34F3NO/c1-3-15-20(16-4-2)17-13-11-9-7-5-6-8-10-12-14-18-25(20)19(26)21(22,23)24/h3-4H,1-2,5-18H2
InChIKeyWHZMZNQALWJABL-UHFFFAOYSA-N
XLogP6.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone (CID 101402501) is 1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone is C=CCC1(CC=C)CCCCCCCCCCCCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is WHZMZNQALWJABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3NO/c1-3-15-20(16-4-2)17-13-11-9-7-5-6-8-10-12-14-18-25(20)19(26)21(22,23)24/h3-4H,1-2,5-18H2.
What are the key properties of 1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone?
1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 373.50 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(prop-2-enyl)-azacyclotetradec-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 101402501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).