4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene

C13H18ClFO — CID 142457826

IUPAC4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene
SMILESCC(C)(C)CCCOc1ccc(Cl)cc1F
InChIInChI=1S/C13H18ClFO/c1-13(2,3)7-4-8-16-12-6-5-10(14)9-11(12)15/h5-6,9H,4,7-8H2,1-3H3
InChIKeyBDRKKGIFPVHFPY-UHFFFAOYSA-N
MW244.74 g/mol
LogP4.68
Rot. Bonds4

About 4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene

4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene (PubChem CID 142457826) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene.

Molecular Properties

Compound Name4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene
PubChem CID142457826
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene
SMILESCC(C)(C)CCCOc1ccc(Cl)cc1F
InChIInChI=1S/C13H18ClFO/c1-13(2,3)7-4-8-16-12-6-5-10(14)9-11(12)15/h5-6,9H,4,7-8H2,1-3H3
InChIKeyBDRKKGIFPVHFPY-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4,4-dimethylpentoxy)-3-fluorophenyl]ethanamine
CID 114209334
4-chloro-2-fluoro-1-(fluoromethoxy)benzene
CID 67335232
6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 141305889
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol
CID 78931515
5-(4-chloro-2-methylphenoxy)-2,2-dimethylpentan-1-amine
CID 65255914
1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone
CID 114209497
2-(4-chloro-2-fluorophenoxy)ethyl N-methylcarbamate
CID 146277435
1-(4-chloro-2-fluorophenoxy)propan-2-amine
CID 83396709
2-(2-tert-butyl-4-chlorophenoxy)ethyl-dimethylazanium
CID 7413417
4-chloro-1-(4-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 142784638
N-[2-(4-bromo-2-fluorophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62599789

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene?
The IUPAC name of 4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene (CID 142457826) is 4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene.
What is the SMILES notation for 4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene?
The canonical SMILES for 4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene is CC(C)(C)CCCOc1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene?
The InChIKey is BDRKKGIFPVHFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-13(2,3)7-4-8-16-12-6-5-10(14)9-11(12)15/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene?
4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene has a molecular weight of 244.74 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene is sourced from PubChem (CID 142457826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).