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

C16H20F6 — CID 145045291

IUPAC1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene
SMILESCCC(C)(CC)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H20F6/c1-5-14(4,6-2)10(3)11-7-12(15(17,18)19)9-13(8-11)16(20,21)22/h7-10H,5-6H2,1-4H3
InChIKeyOTCLIJSJPVBMNN-UHFFFAOYSA-N
MW326.32 g/mol
LogP6.65
Rot. Bonds4

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

1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 145045291) has the molecular formula C16H20F6 and a molecular weight of 326.32 g/mol. Its IUPAC name is 1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene
PubChem CID145045291
Molecular FormulaC16H20F6
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Name1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene
SMILESCCC(C)(CC)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H20F6/c1-5-14(4,6-2)10(3)11-7-12(15(17,18)19)9-13(8-11)16(20,21)22/h7-10H,5-6H2,1-4H3
InChIKeyOTCLIJSJPVBMNN-UHFFFAOYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.32
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(3-ethyl-3-methyloctan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 130251073
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 79308013
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 165377879
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171218118
2-[3,5-bis(trifluoromethyl)phenyl]hexan-3-ol
CID 83052238
1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene
CID 113461248
ethane;1-ethyl-3-propan-2-yl-5-(trifluoromethyl)benzene
CID 155737797
[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]propyl]hydrazine
CID 124633832
1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene
CID 134492440

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene (CID 145045291) is 1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene is CCC(C)(CC)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is OTCLIJSJPVBMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6/c1-5-14(4,6-2)10(3)11-7-12(15(17,18)19)9-13(8-11)16(20,21)22/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene?
1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 326.32 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-3-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 145045291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).