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

C12H15ClF2 — CID 63461285

IUPAC1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene
SMILESCCC(Cc1ccc(F)cc1F)C(C)Cl
InChIInChI=1S/C12H15ClF2/c1-3-9(8(2)13)6-10-4-5-11(14)7-12(10)15/h4-5,7-9H,3,6H2,1-2H3
InChIKeyDSMRMCXXGHYDNN-UHFFFAOYSA-N
MW232.70 g/mol
LogP4.16
Rot. Bonds4

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

1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene (PubChem CID 63461285) has the molecular formula C12H15ClF2 and a molecular weight of 232.70 g/mol. Its IUPAC name is 1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene.

Molecular Properties

Compound Name1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene
PubChem CID63461285
Molecular FormulaC12H15ClF2
Molecular Weight232.70 g/mol
Exact Mass232.08
IUPAC Name1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene
SMILESCCC(Cc1ccc(F)cc1F)C(C)Cl
InChIInChI=1S/C12H15ClF2/c1-3-9(8(2)13)6-10-4-5-11(14)7-12(10)15/h4-5,7-9H,3,6H2,1-2H3
InChIKeyDSMRMCXXGHYDNN-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.70
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-difluorophenyl)butan-2-ol
CID 23056492
1-(2,4-difluorophenyl)propan-2-amine;hydrochloride
CID 155973682
1-(2,4-difluorophenyl)-N-ethylpropan-2-amine
CID 62195914
1-(2,4-difluorophenyl)butan-2-ylhydrazine
CID 105201098
1-[2-chloro-2-(1-methylcyclopropyl)ethyl]-2,4-difluorobenzene
CID 130553760
(2R)-2-[(2,4-difluorophenyl)methyl]butanoic acid
CID 94371784
1,3-bis(2,4-difluorophenyl)propan-2-amine
CID 64561196
N-[(2,4-difluorophenyl)methyl]butan-2-amine
CID 43177291
2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene
CID 63559937
2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene
CID 156727058
3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine
CID 61000121
1-(2-ethylhexyl)-2,4-difluorobenzene;titanium
CID 174433926

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene?
The IUPAC name of 1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene (CID 63461285) is 1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene.
What is the SMILES notation for 1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene?
The canonical SMILES for 1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene is CCC(Cc1ccc(F)cc1F)C(C)Cl.
What is the InChIKey of 1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene?
The InChIKey is DSMRMCXXGHYDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2/c1-3-9(8(2)13)6-10-4-5-11(14)7-12(10)15/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of 1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene?
1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene has a molecular weight of 232.70 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene is sourced from PubChem (CID 63461285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).