2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene

C18H28F2 — CID 123719056

IUPAC2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene
SMILESCC(C)CC(c1cc(F)c(C(C)(C)C)c(F)c1)C(C)C
InChIInChI=1S/C18H28F2/c1-11(2)8-14(12(3)4)13-9-15(19)17(16(20)10-13)18(5,6)7/h9-12,14H,8H2,1-7H3
InChIKeyYSKFSSWASOJVFM-UHFFFAOYSA-N
MW282.42 g/mol
LogP6.05
Rot. Bonds4

About 2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene

2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene (PubChem CID 123719056) has the molecular formula C18H28F2 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene.

Molecular Properties

Compound Name2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene
PubChem CID123719056
Molecular FormulaC18H28F2
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene
SMILESCC(C)CC(c1cc(F)c(C(C)(C)C)c(F)c1)C(C)C
InChIInChI=1S/C18H28F2/c1-11(2)8-14(12(3)4)13-9-15(19)17(16(20)10-13)18(5,6)7/h9-12,14H,8H2,1-7H3
InChIKeyYSKFSSWASOJVFM-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.42
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene
CID 139403847
1-chloro-4-(2,5-dimethylhexan-3-yl)benzene
CID 123685686
2,6-dichloro-4-(2,5-dimethylhexan-3-yl)phenol
CID 129237584
1-(2,5-dimethylhexan-3-yl)-4-(trifluoromethyl)benzene
CID 144748476
(2-tert-butyl-3,5-difluorophenyl)methanol
CID 166835720
1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol
CID 129092912
1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene
CID 134472031
1,3-ditert-butyl-5-(2,2,5-trimethylhexan-3-yl)benzene;methane
CID 145222909
(1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride
CID 171225399
2-(2,5-dimethylhexan-3-yl)-6-methylnaphthalene;ethane
CID 143860570
4-methyl-2-(3,4,5-trifluorophenyl)pentan-1-ol
CID 143774737
3-methyl-3-(2,4,6-trifluorophenyl)butan-2-amine
CID 117046899

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene?
The IUPAC name of 2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene (CID 123719056) is 2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene.
What is the SMILES notation for 2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene?
The canonical SMILES for 2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene is CC(C)CC(c1cc(F)c(C(C)(C)C)c(F)c1)C(C)C.
What is the InChIKey of 2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene?
The InChIKey is YSKFSSWASOJVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2/c1-11(2)8-14(12(3)4)13-9-15(19)17(16(20)10-13)18(5,6)7/h9-12,14H,8H2,1-7H3.
What are the key properties of 2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene?
2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene has a molecular weight of 282.42 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene is sourced from PubChem (CID 123719056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).