1,5-ditert-butyl-3-chloro-2-fluorobenzene

C14H20ClF — CID 140644518

IUPAC1,5-ditert-butyl-3-chloro-2-fluorobenzene
SMILESCC(C)(C)c1cc(Cl)c(F)c(C(C)(C)C)c1
InChIInChI=1S/C14H20ClF/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3
InChIKeyZRIWHLDIHWDWDN-UHFFFAOYSA-N
MW242.76 g/mol
LogP5.07
Rot. Bonds

About 1,5-ditert-butyl-3-chloro-2-fluorobenzene

1,5-ditert-butyl-3-chloro-2-fluorobenzene (PubChem CID 140644518) has the molecular formula C14H20ClF and a molecular weight of 242.76 g/mol. Its IUPAC name is 1,5-ditert-butyl-3-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1,5-ditert-butyl-3-chloro-2-fluorobenzene
PubChem CID140644518
Molecular FormulaC14H20ClF
Molecular Weight242.76 g/mol
Exact Mass242.12
IUPAC Name1,5-ditert-butyl-3-chloro-2-fluorobenzene
SMILESCC(C)(C)c1cc(Cl)c(F)c(C(C)(C)C)c1
InChIInChI=1S/C14H20ClF/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3
InChIKeyZRIWHLDIHWDWDN-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.76
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 117318974
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1,3-ditert-butyl-2-fluoro-5-iodobenzene
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1,2-ditert-butyl-4-chloro-5-fluorobenzene
CID 130260554
1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene
CID 142362659
4-(3-tert-butyl-5-chloro-4-fluorophenyl)-1,3-oxazole
CID 164775361
2-(3-chloro-4-fluoro-5-methylphenyl)propan-2-amine
CID 117290497
1,4-ditert-butyl-2-chlorobenzene;methane
CID 161178339
1-(3-tert-butyl-5-chloro-4-fluorophenyl)-4-hydroxybutan-1-one
CID 167593818
4-(3-tert-butyl-5-chloro-4-fluorophenyl)-3-methylbutan-1-amine
CID 90210361
N-(2,4-ditert-butyl-6-chlorophenyl)acetamide
CID 12858544
1,2,3,5-tetratert-butylbenzene
CID 18679123

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-3-chloro-2-fluorobenzene?
The IUPAC name of 1,5-ditert-butyl-3-chloro-2-fluorobenzene (CID 140644518) is 1,5-ditert-butyl-3-chloro-2-fluorobenzene.
What is the SMILES notation for 1,5-ditert-butyl-3-chloro-2-fluorobenzene?
The canonical SMILES for 1,5-ditert-butyl-3-chloro-2-fluorobenzene is CC(C)(C)c1cc(Cl)c(F)c(C(C)(C)C)c1.
What is the InChIKey of 1,5-ditert-butyl-3-chloro-2-fluorobenzene?
The InChIKey is ZRIWHLDIHWDWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3.
What are the key properties of 1,5-ditert-butyl-3-chloro-2-fluorobenzene?
1,5-ditert-butyl-3-chloro-2-fluorobenzene has a molecular weight of 242.76 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-3-chloro-2-fluorobenzene is sourced from PubChem (CID 140644518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).