2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene

C11H13ClF2O — CID 114933132

IUPAC2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene
SMILESCOCC(Cl)CCc1c(F)cccc1F
InChIInChI=1S/C11H13ClF2O/c1-15-7-8(12)5-6-9-10(13)3-2-4-11(9)14/h2-4,8H,5-7H2,1H3
InChIKeyUHRJKHMSNUHIDY-UHFFFAOYSA-N
MW234.67 g/mol
LogP3.15
Rot. Bonds5

About 2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene

2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene (PubChem CID 114933132) has the molecular formula C11H13ClF2O and a molecular weight of 234.67 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene
PubChem CID114933132
Molecular FormulaC11H13ClF2O
Molecular Weight234.67 g/mol
Exact Mass234.06
IUPAC Name2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene
SMILESCOCC(Cl)CCc1c(F)cccc1F
InChIInChI=1S/C11H13ClF2O/c1-15-7-8(12)5-6-9-10(13)3-2-4-11(9)14/h2-4,8H,5-7H2,1H3
InChIKeyUHRJKHMSNUHIDY-UHFFFAOYSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.67
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine
CID 106242412
2-(3-chloro-3-phenylpropyl)-1,3-difluorobenzene
CID 64506677
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-3-methoxypropan-1-amine
CID 65024044
2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene
CID 105374733
2-(2-chloro-3-methoxypropyl)-3-fluoropyridine
CID 63205465
(2S)-N-[(2,6-difluorophenyl)methyl]-1-methoxypropan-2-amine
CID 777013
1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene
CID 63518991
4-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 64665475
2-chloro-5-(3-chloro-4-methoxybutyl)thiophene
CID 62320206
1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene
CID 62318557
N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-2-amine
CID 64602570
carbamic acid;1,3-difluoro-2-propylbenzene;methoxymethanol
CID 144705849

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene?
The IUPAC name of 2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene (CID 114933132) is 2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene.
What is the SMILES notation for 2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene?
The canonical SMILES for 2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene is COCC(Cl)CCc1c(F)cccc1F.
What is the InChIKey of 2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene?
The InChIKey is UHRJKHMSNUHIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2O/c1-15-7-8(12)5-6-9-10(13)3-2-4-11(9)14/h2-4,8H,5-7H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene?
2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene has a molecular weight of 234.67 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene is sourced from PubChem (CID 114933132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).