1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene

C12H13F5 — CID 155021913

IUPAC1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene
SMILESCCC(C)(C)c1ccc(F)c(C(F)(F)F)c1F
InChIInChI=1S/C12H13F5/c1-4-11(2,3)7-5-6-8(13)9(10(7)14)12(15,16)17/h5-6H,4H2,1-3H3
InChIKeySHNVZOQSYCZWJB-UHFFFAOYSA-N
MW252.23 g/mol
LogP4.67
Rot. Bonds2

About 1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene

1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene (PubChem CID 155021913) has the molecular formula C12H13F5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene
PubChem CID155021913
Molecular FormulaC12H13F5
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene
SMILESCCC(C)(C)c1ccc(F)c(C(F)(F)F)c1F
InChIInChI=1S/C12H13F5/c1-4-11(2,3)7-5-6-8(13)9(10(7)14)12(15,16)17/h5-6H,4H2,1-3H3
InChIKeySHNVZOQSYCZWJB-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3-difluoro-1-(2-methylbutan-2-yl)-4-(3-methylpentan-3-yl)benzene
CID 126703972
1-ethyl-2,4-difluoro-3-(trifluoromethyl)benzene
CID 19702594
2-fluoro-1-methyl-3-(2-methylbutan-2-yl)benzene
CID 134560935
1-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene
CID 54002630
2,4-difluoro-3-(trifluoromethyl)benzenethiol
CID 56604720
1,3-difluoro-2,4-bis(3-methylpentan-3-yl)benzene;2-(1,3-difluoro-2-methylpropan-2-yl)-1-fluoro-3-methyl-4-(3-methylpentan-3-yl)benzene
CID 157090169
2-fluoro-4-methoxy-1-(2-methylbutan-2-yl)benzene
CID 134360467
2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 154951797
2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-ol
CID 117344265
1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene
CID 134617827
N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
CID 81021760
3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol
CID 171367511

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene (CID 155021913) is 1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene is CCC(C)(C)c1ccc(F)c(C(F)(F)F)c1F.
What is the InChIKey of 1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene?
The InChIKey is SHNVZOQSYCZWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5/c1-4-11(2,3)7-5-6-8(13)9(10(7)14)12(15,16)17/h5-6H,4H2,1-3H3.
What are the key properties of 1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene?
1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene has a molecular weight of 252.23 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-4-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 155021913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).