1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene

C13H12F6 — CID 142096836

IUPAC1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene
SMILESC=C(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F6/c1-7(2)8(3)9-4-10(12(14,15)16)6-11(5-9)13(17,18)19/h4-6,8H,1H2,2-3H3
InChIKeyUWVVGTNCRYUDDR-UHFFFAOYSA-N
MW282.23 g/mol
LogP5.40
Rot. Bonds2

About 1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene

1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 142096836) has the molecular formula C13H12F6 and a molecular weight of 282.23 g/mol. Its IUPAC name is 1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene
PubChem CID142096836
Molecular FormulaC13H12F6
Molecular Weight282.23 g/mol
Exact Mass282.08
IUPAC Name1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene
SMILESC=C(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F6/c1-7(2)8(3)9-4-10(12(14,15)16)6-11(5-9)13(17,18)19/h4-6,8H,1H2,2-3H3
InChIKeyUWVVGTNCRYUDDR-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.23
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 20599034
1,3-difluoro-5-(3-methylbut-3-en-2-yl)benzene
CID 144850859
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171198597
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
2-[3,5-bis(trifluoromethyl)phenyl]hexan-3-ol
CID 83052238
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 139245768
1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene
CID 145448265

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene (CID 142096836) is 1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene is C=C(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is UWVVGTNCRYUDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6/c1-7(2)8(3)9-4-10(12(14,15)16)6-11(5-9)13(17,18)19/h4-6,8H,1H2,2-3H3.
What are the key properties of 1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene?
1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 282.23 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 142096836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).