3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride

C19H20ClF6N3O — CID 173471325

About 3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride

3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride (PubChem CID 173471325) has the molecular formula C19H20ClF6N3O and a molecular weight of 455.83 g/mol. Its IUPAC name is 3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride.

Molecular Properties

• Compound Name: 3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride
• PubChem CID: 173471325
• Molecular Formula: C19H20ClF6N3O
• Molecular Weight: 455.83 g/mol
• Exact Mass: 455.12
• IUPAC Name: 3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride
• SMILES: [H]/N=C(\Cl)C=C(NC[C@H]1CCC[C@@H](c2ccc(C(F)(F)F)cc2)O1)NC(=C)C(F)(F)F
• InChI: InChI=1S/C19H20ClF6N3O/c1-11(18(21,22)23)29-17(9-16(20)27)28-10-14-3-2-4-15(30-14)12-5-7-13(8-6-12)19(24,25)26/h5-9,14-15,27-29H,1-4,10H2/b17-9?,27-16-/t14-,15+/m1/s1
• InChIKey: DBPXBNSVBPAUJE-UDISTIIRSA-N
• XLogP: 5.63
• TPSA: 57.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.83
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride?

The IUPAC name of 3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride (CID 173471325) is 3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride.

What is the SMILES notation for 3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride?

The canonical SMILES for 3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride is [H]/N=C(\Cl)C=C(NC[C@H]1CCC[C@@H](c2ccc(C(F)(F)F)cc2)O1)NC(=C)C(F)(F)F.

What is the InChIKey of 3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride?

The InChIKey is DBPXBNSVBPAUJE-UDISTIIRSA-N. The full InChI is InChI=1S/C19H20ClF6N3O/c1-11(18(21,22)23)29-17(9-16(20)27)28-10-14-3-2-4-15(30-14)12-5-7-13(8-6-12)19(24,25)26/h5-9,14-15,27-29H,1-4,10H2/b17-9?,27-16-/t14-,15+/m1/s1.

What are the key properties of 3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride?

3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride has a molecular weight of 455.83 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enimidoyl chloride is sourced from PubChem (CID 173471325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).