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

C33H47F3N2 — CID 145056851

IUPACN-[(Z)-1-[4-[2-(4-butylphenyl)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(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.CC
InChIInChI=1S/C31H41F3N2.C2H6/c1-5-8-10-23-12-14-24(15-13-23)16-17-25-18-19-26(21-27(25)31(32,33)34)28(7-3)36-30(22(4)6-2)29-11-9-20-35-29;1-2/h7,12-15,18-19,21-22,29,35H,5-6,8-11,16-17,20H2,1-4H3;1-2H3/b28-7-,36-30-;
InChIKeyQUFZIZJIHXTNDK-KGHSJXDHSA-N
MW528.75 g/mol
LogP9.46
Rot. Bonds11

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

N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane (PubChem CID 145056851) has the molecular formula C33H47F3N2 and a molecular weight of 528.75 g/mol. Its IUPAC name is N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane.

Molecular Properties

Compound NameN-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane
PubChem CID145056851
Molecular FormulaC33H47F3N2
Molecular Weight528.75 g/mol
Exact Mass528.37
IUPAC NameN-[(Z)-1-[4-[2-(4-butylphenyl)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(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.CC
InChIInChI=1S/C31H41F3N2.C2H6/c1-5-8-10-23-12-14-24(15-13-23)16-17-25-18-19-26(21-27(25)31(32,33)34)28(7-3)36-30(22(4)6-2)29-11-9-20-35-29;1-2/h7,12-15,18-19,21-22,29,35H,5-6,8-11,16-17,20H2,1-4H3;1-2H3/b28-7-,36-30-;
InChIKeyQUFZIZJIHXTNDK-KGHSJXDHSA-N
XLogP9.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.75
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-N-methyl-1-phenyl-1-N-[1-(3H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl]prop-2-ene-1,2-diamine
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[4-[3-Methylidene-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]cyclohexyl]methanamine
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(2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
CID 90237987
(2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
CID 90238141
N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
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N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1-pyrrolidin-2-ylethanimine
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2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine
CID 123297049
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[2-(4-butylphenyl)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-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane (CID 145056851) is N-[(Z)-1-[4-[2-(4-butylphenyl)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-(4-butylphenyl)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-(4-butylphenyl)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(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.CC.
What is the InChIKey of N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane?
The InChIKey is QUFZIZJIHXTNDK-KGHSJXDHSA-N. The full InChI is InChI=1S/C31H41F3N2.C2H6/c1-5-8-10-23-12-14-24(15-13-23)16-17-25-18-19-26(21-27(25)31(32,33)34)28(7-3)36-30(22(4)6-2)29-11-9-20-35-29;1-2/h7,12-15,18-19,21-22,29,35H,5-6,8-11,16-17,20H2,1-4H3;1-2H3/b28-7-,36-30-;.
What are the key properties of N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane?
N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane has a molecular weight of 528.75 g/mol, XLogP of 9.46, 11 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-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-2-methyl-1-pyrrolidin-2-ylbutan-1-imine;ethane is sourced from PubChem (CID 145056851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).