1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene

C11H14ClFO — CID 177095864

IUPAC1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene
SMILESCOc1cc(F)c(Cl)cc1C(C)(C)C
InChIInChI=1S/C11H14ClFO/c1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h5-6H,1-4H3
InChIKeyNOVUTZIWIBANAA-UHFFFAOYSA-N
MW216.68 g/mol
LogP3.79
Rot. Bonds1

About 1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene

1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene (PubChem CID 177095864) has the molecular formula C11H14ClFO and a molecular weight of 216.68 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene
PubChem CID177095864
Molecular FormulaC11H14ClFO
Molecular Weight216.68 g/mol
Exact Mass216.07
IUPAC Name1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene
SMILESCOc1cc(F)c(Cl)cc1C(C)(C)C
InChIInChI=1S/C11H14ClFO/c1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h5-6H,1-4H3
InChIKeyNOVUTZIWIBANAA-UHFFFAOYSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.68
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-2-fluoro-4-methoxy-5-(trifluoromethyl)benzene
CID 171001576
1,2-ditert-butyl-4-chloro-5-fluorobenzene
CID 130260554
1-tert-butyl-5-fluoro-2,4-dimethoxybenzene
CID 148903890
1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene
CID 59135063
1-chloro-2,4-difluoro-5-methoxybenzene
CID 124706419
2-(4,5-difluoro-2-methoxyphenyl)propan-2-ol
CID 84670502
1,2-difluoro-4,5-dimethoxybenzene
CID 853175
1-tert-butyl-4-iodo-2,5-dimethoxybenzene
CID 18788666
4-tert-butyl-2-chloro-5-methoxypyridine
CID 177108888
1-chloro-4-ethenyl-2-fluoro-5-methoxybenzene
CID 176698285
2-tert-butyl-5-chloro-4-methoxyphenol
CID 134599266
1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene
CID 90305817

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene?
The IUPAC name of 1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene (CID 177095864) is 1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene.
What is the SMILES notation for 1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene?
The canonical SMILES for 1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene is COc1cc(F)c(Cl)cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene?
The InChIKey is NOVUTZIWIBANAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO/c1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h5-6H,1-4H3.
What are the key properties of 1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene?
1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene has a molecular weight of 216.68 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene is sourced from PubChem (CID 177095864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).