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

C11H4F12 — CID 139245768

IUPAC1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(C(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H4F12/c12-8(13,14)5-1-4(2-6(3-5)9(15,16)17)7(10(18,19)20)11(21,22)23/h1-3,7H
InChIKeyZTAIYBVHQMFOTB-UHFFFAOYSA-N
MW364.13 g/mol
LogP5.93
Rot. Bonds1

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

1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 139245768) has the molecular formula C11H4F12 and a molecular weight of 364.13 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene
PubChem CID139245768
Molecular FormulaC11H4F12
Molecular Weight364.13 g/mol
Exact Mass364.01
IUPAC Name1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(C(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H4F12/c12-8(13,14)5-1-4(2-6(3-5)9(15,16)17)7(10(18,19)20)11(21,22)23/h1-3,7H
InChIKeyZTAIYBVHQMFOTB-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.13
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 165377879
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 142096836
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
(1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine
CID 143923962
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171218097
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene
CID 151658047

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene (CID 139245768) is 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene is FC(F)(F)c1cc(C(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is ZTAIYBVHQMFOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F12/c12-8(13,14)5-1-4(2-6(3-5)9(15,16)17)7(10(18,19)20)11(21,22)23/h1-3,7H.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene?
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 364.13 g/mol, XLogP of 5.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 139245768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).