1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene

C13H17ClF2 — CID 107514442

IUPAC1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C(C)(C)CC(C)Cl)c(F)c1F
InChIInChI=1S/C13H17ClF2/c1-8-5-6-10(12(16)11(8)15)13(3,4)7-9(2)14/h5-6,9H,7H2,1-4H3
InChIKeyNXDZUCOYEPADMJ-UHFFFAOYSA-N
MW246.73 g/mol
LogP4.57
Rot. Bonds3

About 1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene

1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene (PubChem CID 107514442) has the molecular formula C13H17ClF2 and a molecular weight of 246.73 g/mol. Its IUPAC name is 1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene
PubChem CID107514442
Molecular FormulaC13H17ClF2
Molecular Weight246.73 g/mol
Exact Mass246.10
IUPAC Name1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C(C)(C)CC(C)Cl)c(F)c1F
InChIInChI=1S/C13H17ClF2/c1-8-5-6-10(12(16)11(8)15)13(3,4)7-9(2)14/h5-6,9H,7H2,1-4H3
InChIKeyNXDZUCOYEPADMJ-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.73
LogP ≤ 54.57
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-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene
CID 106763531
2-(2,3-difluoro-4-methylphenyl)-2-methylpropan-1-ol
CID 117289363
2-(2,3-difluoro-4-methylphenyl)-2-methylpropan-1-amine
CID 107514700
1-(4-chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)benzene
CID 64715364
1-(4-chloro-2,2-dimethylpentyl)-2,3-difluorobenzene
CID 64715152
2-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-methylbutan-1-amine
CID 107514807
4-(4-chloro-2-methylpentan-2-yl)-1-fluoro-2-(trifluoromethyl)benzene
CID 107290343
3-(4-chloro-2-methylpentan-2-yl)-5-methylpyridin-2-amine
CID 64716420
5-(4-chloro-2-methylpentan-2-yl)-2-methylpyridine
CID 64717476
1-(4-bromo-2-methylpentan-2-yl)-2,3-difluorobenzene
CID 64716002
2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol
CID 107514658
4-(4-chloro-2-methylpentan-2-yl)isoquinoline
CID 64717256

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene (CID 107514442) is 1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene is Cc1ccc(C(C)(C)CC(C)Cl)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene?
The InChIKey is NXDZUCOYEPADMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2/c1-8-5-6-10(12(16)11(8)15)13(3,4)7-9(2)14/h5-6,9H,7H2,1-4H3.
What are the key properties of 1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene?
1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene has a molecular weight of 246.73 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 107514442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).