1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene

C19H30F2 — CID 167219612

IUPAC1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene
SMILESCC(C)(C)CCC(C)(C)c1cc(F)c(C(C)(C)C)cc1F
InChIInChI=1S/C19H30F2/c1-17(2,3)9-10-19(7,8)14-12-15(20)13(11-16(14)21)18(4,5)6/h11-12H,9-10H2,1-8H3
InChIKeyHNYDPYHAQZYRPT-UHFFFAOYSA-N
MW296.45 g/mol
LogP6.37
Rot. Bonds3

About 1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene

1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene (PubChem CID 167219612) has the molecular formula C19H30F2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene
PubChem CID167219612
Molecular FormulaC19H30F2
Molecular Weight296.45 g/mol
Exact Mass296.23
IUPAC Name1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene
SMILESCC(C)(C)CCC(C)(C)c1cc(F)c(C(C)(C)C)cc1F
InChIInChI=1S/C19H30F2/c1-17(2,3)9-10-19(7,8)14-12-15(20)13(11-16(14)21)18(4,5)6/h11-12H,9-10H2,1-8H3
InChIKeyHNYDPYHAQZYRPT-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-5-tert-butyl-2,4-difluorobenzene
CID 153434868
3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine
CID 103304899
3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine
CID 79830501
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
2,4-difluoro-1-(2-methylpentan-2-yl)benzene
CID 126704363
(4,5-ditert-butyl-2-fluorophenyl)phosphane
CID 166829962
1,2-ditert-butyl-4-chloro-5-fluorobenzene
CID 130260554
1-tert-butyl-4-fluoro-2,5-dimethylbenzene
CID 58173964
2-tert-butyl-4-chloro-1-fluorobenzene
CID 58745497
3-(2,4-difluorophenyl)-3-methylbutan-1-ol
CID 79838092
1-tert-butyl-4-[4-(4,4-dimethylpentoxy)butoxy]-2-fluorobenzene
CID 164710655
2-bromo-4-tert-butyl-5-fluorophenol
CID 69407920

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene?
The IUPAC name of 1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene (CID 167219612) is 1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene.
What is the SMILES notation for 1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene?
The canonical SMILES for 1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene is CC(C)(C)CCC(C)(C)c1cc(F)c(C(C)(C)C)cc1F.
What is the InChIKey of 1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene?
The InChIKey is HNYDPYHAQZYRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2/c1-17(2,3)9-10-19(7,8)14-12-15(20)13(11-16(14)21)18(4,5)6/h11-12H,9-10H2,1-8H3.
What are the key properties of 1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene?
1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene has a molecular weight of 296.45 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,5-difluoro-4-(2,5,5-trimethylhexan-2-yl)benzene is sourced from PubChem (CID 167219612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).