2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene

C12H16ClF — CID 138536144

IUPAC2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene
SMILESCCc1ccc(Cl)c(C(C)(C)C)c1F
InChIInChI=1S/C12H16ClF/c1-5-8-6-7-9(13)10(11(8)14)12(2,3)4/h6-7H,5H2,1-4H3
InChIKeyMTWFCPRAPGVMAD-UHFFFAOYSA-N
MW214.71 g/mol
LogP4.34
Rot. Bonds1

About 2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene

2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene (PubChem CID 138536144) has the molecular formula C12H16ClF and a molecular weight of 214.71 g/mol. Its IUPAC name is 2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene.

Molecular Properties

Compound Name2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene
PubChem CID138536144
Molecular FormulaC12H16ClF
Molecular Weight214.71 g/mol
Exact Mass214.09
IUPAC Name2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene
SMILESCCc1ccc(Cl)c(C(C)(C)C)c1F
InChIInChI=1S/C12H16ClF/c1-5-8-6-7-9(13)10(11(8)14)12(2,3)4/h6-7H,5H2,1-4H3
InChIKeyMTWFCPRAPGVMAD-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.71
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene?
The IUPAC name of 2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene (CID 138536144) is 2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene.
What is the SMILES notation for 2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene?
The canonical SMILES for 2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene is CCc1ccc(Cl)c(C(C)(C)C)c1F.
What is the InChIKey of 2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene?
The InChIKey is MTWFCPRAPGVMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF/c1-5-8-6-7-9(13)10(11(8)14)12(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene?
2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene has a molecular weight of 214.71 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-chloro-4-ethyl-3-fluorobenzene is sourced from PubChem (CID 138536144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).