1-(2-butoxypropyl)-2-chloro-4-fluorobenzene

C13H18ClFO — CID 54140986

IUPAC1-(2-butoxypropyl)-2-chloro-4-fluorobenzene
SMILESCCCCOC(C)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFO/c1-3-4-7-16-10(2)8-11-5-6-12(15)9-13(11)14/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyJPBAYSPALYWXGO-UHFFFAOYSA-N
MW244.74 g/mol
LogP4.23
Rot. Bonds6

About 1-(2-butoxypropyl)-2-chloro-4-fluorobenzene

1-(2-butoxypropyl)-2-chloro-4-fluorobenzene (PubChem CID 54140986) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-(2-butoxypropyl)-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-(2-butoxypropyl)-2-chloro-4-fluorobenzene
PubChem CID54140986
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name1-(2-butoxypropyl)-2-chloro-4-fluorobenzene
SMILESCCCCOC(C)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFO/c1-3-4-7-16-10(2)8-11-5-6-12(15)9-13(11)14/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyJPBAYSPALYWXGO-UHFFFAOYSA-N
XLogP4.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 54.23
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

o-Chlorophenethylic alcohol
CID 88266
Oxirane, 2-((4-chlorophenyl)methyl)-
CID 148012
2-Chloro-6-fluorobenzyl alcohol, n-butyl ether
CID 91718296
2-Chloro-6-fluorobenzyl alcohol, isopropyl ether
CID 91718298
2-Chloro-6-fluorobenzyl alcohol, 1-methylpropyl ether
CID 91718299
2-(2-Chloro-6-fluorophenyl)ethanol
CID 2733235
1-(2-Chloro-6-fluorophenyl)ethan-1-ol
CID 13304279
1-(2-Chloro-4-fluorophenyl)ethan-1-ol
CID 14501805
2-(2-Chloro-4-fluorophenyl)oxirane
CID 19702311
(1S)-1-(2-chloro-4-fluorophenyl)ethan-1-ol
CID 40427220
1-(2,6-Dichlorophenyl)propan-2-ol
CID 57812365
1-(2-Chloro-6-fluorophenyl)propan-1-ol
CID 63894092

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxypropyl)-2-chloro-4-fluorobenzene?
The IUPAC name of 1-(2-butoxypropyl)-2-chloro-4-fluorobenzene (CID 54140986) is 1-(2-butoxypropyl)-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-(2-butoxypropyl)-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-(2-butoxypropyl)-2-chloro-4-fluorobenzene is CCCCOC(C)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-butoxypropyl)-2-chloro-4-fluorobenzene?
The InChIKey is JPBAYSPALYWXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-3-4-7-16-10(2)8-11-5-6-12(15)9-13(11)14/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(2-butoxypropyl)-2-chloro-4-fluorobenzene?
1-(2-butoxypropyl)-2-chloro-4-fluorobenzene has a molecular weight of 244.74 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxypropyl)-2-chloro-4-fluorobenzene is sourced from PubChem (CID 54140986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).