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

C29H43F3N2 — CID 145056604

IUPACN-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(CCC2=CCCCC2)c(C(F)(F)F)c1.CC
InChIInChI=1S/C27H37F3N2.C2H6/c1-4-19(3)26(25-12-9-17-31-25)32-24(5-2)22-16-15-21(23(18-22)27(28,29)30)14-13-20-10-7-6-8-11-20;1-2/h5,10,15-16,18-19,25,31H,4,6-9,11-14,17H2,1-3H3;1-2H3/b24-5-,32-26-;
InChIKeyQKJDRSSOVPKWHY-SDCRIAAASA-N
MW476.67 g/mol
LogP8.76
Rot. Bonds8

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

N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane (PubChem CID 145056604) has the molecular formula C29H43F3N2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane.

Molecular Properties

Compound NameN-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane
PubChem CID145056604
Molecular FormulaC29H43F3N2
Molecular Weight476.67 g/mol
Exact Mass476.34
IUPAC NameN-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(CCC2=CCCCC2)c(C(F)(F)F)c1.CC
InChIInChI=1S/C27H37F3N2.C2H6/c1-4-19(3)26(25-12-9-17-31-25)32-24(5-2)22-16-15-21(23(18-22)27(28,29)30)14-13-20-10-7-6-8-11-20;1-2/h5,10,15-16,18-19,25,31H,4,6-9,11-14,17H2,1-3H3;1-2H3/b24-5-,32-26-;
InChIKeyQKJDRSSOVPKWHY-SDCRIAAASA-N
XLogP8.76
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane?
The IUPAC name of N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane (CID 145056604) is N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane.
What is the SMILES notation for N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane?
The canonical SMILES for N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane is C/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(CCC2=CCCCC2)c(C(F)(F)F)c1.CC.
What is the InChIKey of N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane?
The InChIKey is QKJDRSSOVPKWHY-SDCRIAAASA-N. The full InChI is InChI=1S/C27H37F3N2.C2H6/c1-4-19(3)26(25-12-9-17-31-25)32-24(5-2)22-16-15-21(23(18-22)27(28,29)30)14-13-20-10-7-6-8-11-20;1-2/h5,10,15-16,18-19,25,31H,4,6-9,11-14,17H2,1-3H3;1-2H3/b24-5-,32-26-;.
What are the key properties of N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane?
N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane has a molecular weight of 476.67 g/mol, XLogP of 8.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane is sourced from PubChem (CID 145056604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).