2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene

C13H15ClF2 — CID 107003151

IUPAC2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene
SMILESCC1(C)CC1C(Cl)Cc1c(F)cccc1F
InChIInChI=1S/C13H15ClF2/c1-13(2)7-9(13)10(14)6-8-11(15)4-3-5-12(8)16/h3-5,9-10H,6-7H2,1-2H3
InChIKeyNOJVACQIWNROTQ-UHFFFAOYSA-N
MW244.71 g/mol
LogP4.16
Rot. Bonds3

About 2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene

2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene (PubChem CID 107003151) has the molecular formula C13H15ClF2 and a molecular weight of 244.71 g/mol. Its IUPAC name is 2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene
PubChem CID107003151
Molecular FormulaC13H15ClF2
Molecular Weight244.71 g/mol
Exact Mass244.08
IUPAC Name2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene
SMILESCC1(C)CC1C(Cl)Cc1c(F)cccc1F
InChIInChI=1S/C13H15ClF2/c1-13(2)7-9(13)10(14)6-8-11(15)4-3-5-12(8)16/h3-5,9-10H,6-7H2,1-2H3
InChIKeyNOJVACQIWNROTQ-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.71
LogP ≤ 54.16
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

2-(2-chloro-6-fluorophenyl)-1-(2,2-dimethylcyclopropyl)ethanamine
CID 107001824
1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene
CID 107003119
2-(2,6-difluorophenyl)-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanol
CID 115838834
2-(3-chloro-2-methylpropyl)-1,3-difluorobenzene
CID 18989689
1-chloro-2-[2-chloro-2-(2-methylcyclopentyl)ethyl]-3-fluorobenzene
CID 107183519
1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-2-fluorobenzene
CID 107003139
2-(2,6-difluorophenyl)-1-(2,2-dimethylcyclopropyl)ethanone
CID 107001810
2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene
CID 63518313
2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene
CID 103558151
1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane
CID 63518312
4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane
CID 63016065
1-(2,2-dimethylcyclopropyl)-1-(2-fluorophenyl)-N-methylmethanamine
CID 107004239

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene?
The IUPAC name of 2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene (CID 107003151) is 2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene is CC1(C)CC1C(Cl)Cc1c(F)cccc1F.
What is the InChIKey of 2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene?
The InChIKey is NOJVACQIWNROTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2/c1-13(2)7-9(13)10(14)6-8-11(15)4-3-5-12(8)16/h3-5,9-10H,6-7H2,1-2H3.
What are the key properties of 2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene?
2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene has a molecular weight of 244.71 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 107003151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).