1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene

C11H14ClF — CID 142362659

IUPAC1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene
SMILESCc1cc(Cl)cc(C(C)(C)C)c1F
InChIInChI=1S/C11H14ClF/c1-7-5-8(12)6-9(10(7)13)11(2,3)4/h5-6H,1-4H3
InChIKeyRCTJRBZOWAIKKV-UHFFFAOYSA-N
MW200.68 g/mol
LogP4.09
Rot. Bonds

About 1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene

1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene (PubChem CID 142362659) has the molecular formula C11H14ClF and a molecular weight of 200.68 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene
PubChem CID142362659
Molecular FormulaC11H14ClF
Molecular Weight200.68 g/mol
Exact Mass200.08
IUPAC Name1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene
SMILESCc1cc(Cl)cc(C(C)(C)C)c1F
InChIInChI=1S/C11H14ClF/c1-7-5-8(12)6-9(10(7)13)11(2,3)4/h5-6H,1-4H3
InChIKeyRCTJRBZOWAIKKV-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.68
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile
CID 84782003
2-tert-butyl-4-chloro-1-fluorobenzene
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1,5-ditert-butyl-3-chloro-2-fluorobenzene
CID 140644518
5-chloro-1-ethyl-2-fluoro-3-methylbenzene
CID 130776841
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
1,3-ditert-butyl-2-fluoro-5-iodobenzene
CID 90150782
2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol
CID 116866596
1,2-ditert-butyl-4-chloro-5-fluorobenzene
CID 130260554
1-tert-butyl-4-fluoro-2,5-dimethylbenzene
CID 58173964
2-(3-chloro-4-fluoro-5-methylphenyl)propan-2-amine
CID 117290497
chloro-bis(2,6-ditert-butyl-4-chlorophenoxy)phosphane
CID 23331256
2-(2-aminopropan-2-yl)-6-tert-butyl-4-chlorophenol
CID 117356716

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene?
The IUPAC name of 1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene (CID 142362659) is 1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene is Cc1cc(Cl)cc(C(C)(C)C)c1F.
What is the InChIKey of 1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene?
The InChIKey is RCTJRBZOWAIKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF/c1-7-5-8(12)6-9(10(7)13)11(2,3)4/h5-6H,1-4H3.
What are the key properties of 1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene?
1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene has a molecular weight of 200.68 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene is sourced from PubChem (CID 142362659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).