1,4-difluoro-2-methyl-5-pentylbenzene

C12H16F2 — CID 58718854

IUPAC1,4-difluoro-2-methyl-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C)cc1F
InChIInChI=1S/C12H16F2/c1-3-4-5-6-10-8-11(13)9(2)7-12(10)14/h7-8H,3-6H2,1-2H3
InChIKeyBCARNAMTPQJGOB-UHFFFAOYSA-N
MW198.26 g/mol
LogP4.01
Rot. Bonds4

About 1,4-difluoro-2-methyl-5-pentylbenzene

1,4-difluoro-2-methyl-5-pentylbenzene (PubChem CID 58718854) has the molecular formula C12H16F2 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1,4-difluoro-2-methyl-5-pentylbenzene.

Molecular Properties

Compound Name1,4-difluoro-2-methyl-5-pentylbenzene
PubChem CID58718854
Molecular FormulaC12H16F2
Molecular Weight198.26 g/mol
Exact Mass198.12
IUPAC Name1,4-difluoro-2-methyl-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C)cc1F
InChIInChI=1S/C12H16F2/c1-3-4-5-6-10-8-11(13)9(2)7-12(10)14/h7-8H,3-6H2,1-2H3
InChIKeyBCARNAMTPQJGOB-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,4-difluoro-2-methyl-5-pentylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-methyl-5-pentylbenzene?
The IUPAC name of 1,4-difluoro-2-methyl-5-pentylbenzene (CID 58718854) is 1,4-difluoro-2-methyl-5-pentylbenzene.
What is the SMILES notation for 1,4-difluoro-2-methyl-5-pentylbenzene?
The canonical SMILES for 1,4-difluoro-2-methyl-5-pentylbenzene is CCCCCc1cc(F)c(C)cc1F.
What is the InChIKey of 1,4-difluoro-2-methyl-5-pentylbenzene?
The InChIKey is BCARNAMTPQJGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2/c1-3-4-5-6-10-8-11(13)9(2)7-12(10)14/h7-8H,3-6H2,1-2H3.
What are the key properties of 1,4-difluoro-2-methyl-5-pentylbenzene?
1,4-difluoro-2-methyl-5-pentylbenzene has a molecular weight of 198.26 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-methyl-5-pentylbenzene is sourced from PubChem (CID 58718854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).