1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene

C12H13ClF2 — CID 130553760

IUPAC1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene
SMILESCC1(C(Cl)Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C12H13ClF2/c1-12(4-5-12)11(13)6-8-2-3-9(14)7-10(8)15/h2-3,7,11H,4-6H2,1H3
InChIKeyPESIUPDXCDQJGB-UHFFFAOYSA-N
MW230.69 g/mol
LogP3.91
Rot. Bonds3

About 1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene

1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene (PubChem CID 130553760) has the molecular formula C12H13ClF2 and a molecular weight of 230.69 g/mol. Its IUPAC name is 1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene
PubChem CID130553760
Molecular FormulaC12H13ClF2
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Name1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene
SMILESCC1(C(Cl)Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C12H13ClF2/c1-12(4-5-12)11(13)6-8-2-3-9(14)7-10(8)15/h2-3,7,11H,4-6H2,1H3
InChIKeyPESIUPDXCDQJGB-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene
CID 63461285
2-(4-fluoro-2-methylphenyl)-1-(1-methylcyclopropyl)ethanamine
CID 114348186
1,3-bis(2,4-difluorophenyl)propan-2-amine
CID 64561196
1-(2,4-difluorophenyl)propan-2-amine;hydrochloride
CID 155973682
1-(2,4-difluorophenyl)butan-2-ol
CID 23056492
2-(2-chloro-5-fluorophenyl)-1-(1-methylcyclohexyl)ethanol
CID 106831059
1-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81479380
[2-(4-fluoro-2-methylphenyl)-1-(1-methylcyclopropyl)ethyl]hydrazine
CID 105253513
1-cyclopropyl-2-(2,4-difluorophenyl)-N-methylethanamine
CID 62196245
1-(2,4-difluorophenyl)-3,3-dimethylbutan-2-amine
CID 62195909
2-chloro-5-[1-chloro-2-(2,4-difluorophenyl)ethyl]furan
CID 106689828
2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene
CID 156727058

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene?
The IUPAC name of 1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene (CID 130553760) is 1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene is CC1(C(Cl)Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene?
The InChIKey is PESIUPDXCDQJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2/c1-12(4-5-12)11(13)6-8-2-3-9(14)7-10(8)15/h2-3,7,11H,4-6H2,1H3.
What are the key properties of 1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene?
1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene has a molecular weight of 230.69 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene is sourced from PubChem (CID 130553760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).