ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine

C30H38F6N2 — CID 145056515

About ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine

ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine (PubChem CID 145056515) has the molecular formula C30H38F6N2 and a molecular weight of 540.64 g/mol. Its IUPAC name is ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine.

Molecular Properties

• Compound Name: ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine
• PubChem CID: 145056515
• Molecular Formula: C30H38F6N2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.29
• IUPAC Name: ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine
• SMILES: C/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(CCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1.CC
• InChI: InChI=1S/C28H32F6N2.C2H6/c1-4-18(3)26(25-7-6-16-35-25)36-24(5-2)21-13-12-20(23(17-21)28(32,33)34)11-8-19-9-14-22(15-10-19)27(29,30)31;1-2/h5,9-10,12-15,17-18,25,35H,4,6-8,11,16H2,1-3H3;1-2H3/b24-5-,36-26-
• InChIKey: ZGFDZPPRUQQXSR-VHGQQFRUSA-N
• XLogP: 9.14
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine?

The IUPAC name of ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine (CID 145056515) is ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine.

What is the SMILES notation for ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine?

The canonical SMILES for ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine is C/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(CCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1.CC.

What is the InChIKey of ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine?

The InChIKey is ZGFDZPPRUQQXSR-VHGQQFRUSA-N. The full InChI is InChI=1S/C28H32F6N2.C2H6/c1-4-18(3)26(25-7-6-16-35-25)36-24(5-2)21-13-12-20(23(17-21)28(32,33)34)11-8-19-9-14-22(15-10-19)27(29,30)31;1-2/h5,9-10,12-15,17-18,25,35H,4,6-8,11,16H2,1-3H3;1-2H3/b24-5-,36-26-;.

What are the key properties of ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine?

ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine has a molecular weight of 540.64 g/mol, XLogP of 9.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine is sourced from PubChem (CID 145056515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).