1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene

C12H15ClF2 — CID 116992261

IUPAC1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene
SMILESCC(C)CC(F)(F)c1ccc(CCl)cc1
InChIInChI=1S/C12H15ClF2/c1-9(2)7-12(14,15)11-5-3-10(8-13)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyYGRBYSKZFCVSCO-UHFFFAOYSA-N
MW232.70 g/mol
LogP4.56
Rot. Bonds4

About 1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene

1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene (PubChem CID 116992261) has the molecular formula C12H15ClF2 and a molecular weight of 232.70 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene
PubChem CID116992261
Molecular FormulaC12H15ClF2
Molecular Weight232.70 g/mol
Exact Mass232.08
IUPAC Name1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene
SMILESCC(C)CC(F)(F)c1ccc(CCl)cc1
InChIInChI=1S/C12H15ClF2/c1-9(2)7-12(14,15)11-5-3-10(8-13)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyYGRBYSKZFCVSCO-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene?
The IUPAC name of 1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene (CID 116992261) is 1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene?
The canonical SMILES for 1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene is CC(C)CC(F)(F)c1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene?
The InChIKey is YGRBYSKZFCVSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2/c1-9(2)7-12(14,15)11-5-3-10(8-13)4-6-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene?
1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene has a molecular weight of 232.70 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene is sourced from PubChem (CID 116992261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).