(3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole

C21H30F2N2 — CID 171828645

IUPAC(3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole
SMILESC=C/C(C)=C(\C=C)C(F)F.CC.Cc1cccc2n[nH]c(C(C)C)c12
InChIInChI=1S/C11H14N2.C8H10F2.C2H6/c1-7(2)11-10-8(3)5-4-6-9(10)12-13-11;1-4-6(3)7(5-2)8(9)10;1-2/h4-7H,1-3H3,(H,12,13);4-5,8H,1-2H2,3H3;1-2H3/b;7-6+;
InChIKeyIKRRIFDIMLFDSK-FPCGKXSPSA-N
MW348.48 g/mol
LogP6.96
Rot. Bonds4

About (3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole

(3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole (PubChem CID 171828645) has the molecular formula C21H30F2N2 and a molecular weight of 348.48 g/mol. Its IUPAC name is (3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole.

Molecular Properties

Compound Name(3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole
PubChem CID171828645
Molecular FormulaC21H30F2N2
Molecular Weight348.48 g/mol
Exact Mass348.24
IUPAC Name(3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole
SMILESC=C/C(C)=C(\C=C)C(F)F.CC.Cc1cccc2n[nH]c(C(C)C)c12
InChIInChI=1S/C11H14N2.C8H10F2.C2H6/c1-7(2)11-10-8(3)5-4-6-9(10)12-13-11;1-4-6(3)7(5-2)8(9)10;1-2/h4-7H,1-3H3,(H,12,13);4-5,8H,1-2H2,3H3;1-2H3/b;7-6+;
InChIKeyIKRRIFDIMLFDSK-FPCGKXSPSA-N
XLogP6.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole with MolForge

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Related Compounds

1-(4-methyl-2H-indazol-3-yl)ethanol
CID 133059500
3-propan-2-yl-2H-indazol-4-ol
CID 136743902
3-propan-2-yl-2H-indazol-4-amine
CID 105436209
trimethyl-(4-methyl-2H-indazol-3-yl)silane
CID 76846112
ethane;3-propan-2-yl-2H-indazole
CID 167622577
2-methyl-3-(4-methyl-2H-indazol-3-yl)propanoic acid
CID 84724277
3-cyclopropyl-4-methyl-2H-indazole
CID 91216938
3-(difluoromethyl)-4,5-dimethyl-2H-indazole
CID 168819075
4-fluoro-7-methyl-3-propan-2-yl-2H-indazole
CID 118119319
N-(3-methyl-2-propan-2-ylphenyl)prop-2-enamide
CID 177272489
3-(4-fluoro-2H-indazol-3-yl)butanoic acid
CID 83910713
3-(3-propan-2-yl-2H-pyrazolo[4,3-c]pyridin-4-yl)quinoline
CID 67502103

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole?
The IUPAC name of (3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole (CID 171828645) is (3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole.
What is the SMILES notation for (3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole?
The canonical SMILES for (3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole is C=C/C(C)=C(\C=C)C(F)F.CC.Cc1cccc2n[nH]c(C(C)C)c12.
What is the InChIKey of (3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole?
The InChIKey is IKRRIFDIMLFDSK-FPCGKXSPSA-N. The full InChI is InChI=1S/C11H14N2.C8H10F2.C2H6/c1-7(2)11-10-8(3)5-4-6-9(10)12-13-11;1-4-6(3)7(5-2)8(9)10;1-2/h4-7H,1-3H3,(H,12,13);4-5,8H,1-2H2,3H3;1-2H3/b;7-6+;.
What are the key properties of (3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole?
(3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole has a molecular weight of 348.48 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(difluoromethyl)-4-methylhexa-1,3,5-triene;ethane;4-methyl-3-propan-2-yl-2H-indazole is sourced from PubChem (CID 171828645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).