(Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine

C24H26F8N2 — CID 144775757

IUPAC(Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine
SMILESC/C(C#N)=C(\C)c1cc(F)c(F)c(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.CC.CN
InChIInChI=1S/C21H15F8N.C2H6.CH5N/c1-11(10-30)12(2)15-7-14(19(23)18(22)8-15)4-3-13-5-16(20(24,25)26)9-17(6-13)21(27,28)29;2*1-2/h5-9H,3-4H2,1-2H3;1-2H3;2H2,1H3/b12-11-;;
InChIKeyQZQWIXNAUDCNAY-IPEZHVIRSA-N
MW494.47 g/mol
LogP7.71
Rot. Bonds4

About (Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine

(Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine (PubChem CID 144775757) has the molecular formula C24H26F8N2 and a molecular weight of 494.47 g/mol. Its IUPAC name is (Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine.

Molecular Properties

Compound Name(Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine
PubChem CID144775757
Molecular FormulaC24H26F8N2
Molecular Weight494.47 g/mol
Exact Mass494.20
IUPAC Name(Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine
SMILESC/C(C#N)=C(\C)c1cc(F)c(F)c(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.CC.CN
InChIInChI=1S/C21H15F8N.C2H6.CH5N/c1-11(10-30)12(2)15-7-14(19(23)18(22)8-15)4-3-13-5-16(20(24,25)26)9-17(6-13)21(27,28)29;2*1-2/h5-9H,3-4H2,1-2H3;1-2H3;2H2,1H3/b12-11-;;
InChIKeyQZQWIXNAUDCNAY-IPEZHVIRSA-N
XLogP7.71
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine?
The IUPAC name of (Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine (CID 144775757) is (Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine.
What is the SMILES notation for (Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine?
The canonical SMILES for (Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine is C/C(C#N)=C(\C)c1cc(F)c(F)c(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.CC.CN.
What is the InChIKey of (Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine?
The InChIKey is QZQWIXNAUDCNAY-IPEZHVIRSA-N. The full InChI is InChI=1S/C21H15F8N.C2H6.CH5N/c1-11(10-30)12(2)15-7-14(19(23)18(22)8-15)4-3-13-5-16(20(24,25)26)9-17(6-13)21(27,28)29;2*1-2/h5-9H,3-4H2,1-2H3;1-2H3;2H2,1H3/b12-11-;;.
What are the key properties of (Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine?
(Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine has a molecular weight of 494.47 g/mol, XLogP of 7.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-difluorophenyl]-2-methylbut-2-enenitrile;ethane;methanamine is sourced from PubChem (CID 144775757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).