1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene

C12H13F5 — CID 165377879

IUPAC1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cc(C(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F5/c1-11(2,3)8-4-7(10(13)14)5-9(6-8)12(15,16)17/h4-6,10H,1-3H3
InChIKeyFQIXTQSEPQDBMT-UHFFFAOYSA-N
MW252.23 g/mol
LogP4.94
Rot. Bonds1

About 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene

1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene (PubChem CID 165377879) has the molecular formula C12H13F5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
PubChem CID165377879
Molecular FormulaC12H13F5
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cc(C(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F5/c1-11(2,3)8-4-7(10(13)14)5-9(6-8)12(15,16)17/h4-6,10H,1-3H3
InChIKeyFQIXTQSEPQDBMT-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
CID 22975209
1-tert-butyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
CID 139378807
N-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]sulfanylmethanamine;fluoromethane
CID 142229110
2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one
CID 119008601
1-(difluoromethyl)-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 134622895
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 139245768
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
3-tert-butyl-N,N-dimethyl-5-(trifluoromethyl)aniline
CID 59709261
3-tert-butyl-N-methyl-5-(trifluoromethyl)aniline
CID 131522513
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene?
The IUPAC name of 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene (CID 165377879) is 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene is CC(C)(C)c1cc(C(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene?
The InChIKey is FQIXTQSEPQDBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5/c1-11(2,3)8-4-7(10(13)14)5-9(6-8)12(15,16)17/h4-6,10H,1-3H3.
What are the key properties of 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene?
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene has a molecular weight of 252.23 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 165377879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).