4-fluoro-2-methyl-1-pentylbenzene

C12H17F — CID 57094925

IUPAC4-fluoro-2-methyl-1-pentylbenzene
SMILESCCCCCc1ccc(F)cc1C
InChIInChI=1S/C12H17F/c1-3-4-5-6-11-7-8-12(13)9-10(11)2/h7-9H,3-6H2,1-2H3
InChIKeySPIABERXYSFMOP-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.87
Rot. Bonds4

About 4-fluoro-2-methyl-1-pentylbenzene

4-fluoro-2-methyl-1-pentylbenzene (PubChem CID 57094925) has the molecular formula C12H17F and a molecular weight of 180.27 g/mol. Its IUPAC name is 4-fluoro-2-methyl-1-pentylbenzene.

Molecular Properties

Compound Name4-fluoro-2-methyl-1-pentylbenzene
PubChem CID57094925
Molecular FormulaC12H17F
Molecular Weight180.27 g/mol
Exact Mass180.13
IUPAC Name4-fluoro-2-methyl-1-pentylbenzene
SMILESCCCCCc1ccc(F)cc1C
InChIInChI=1S/C12H17F/c1-3-4-5-6-11-7-8-12(13)9-10(11)2/h7-9H,3-6H2,1-2H3
InChIKeySPIABERXYSFMOP-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoro-2-methylphenyl)butan-1-ol
CID 54363918
2,4-difluoro-1-pentylbenzene
CID 20770613
4-ethyl-2-methyl-1-pentylbenzene
CID 143596455
1-(2-bromoethyl)-4-fluoro-2-methylbenzene
CID 62802439
3-methyl-4-octylphenol
CID 67863636
3-methyl-4-octylaniline
CID 139523093
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
5-(4-fluoro-2-methylphenyl)pentan-2-amine
CID 114349377
4-fluoro-2-heptylaniline
CID 67191637
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909
4-(chloromethyl)-1-dodecyl-2-methylbenzene
CID 102093767
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-1-pentylbenzene?
The IUPAC name of 4-fluoro-2-methyl-1-pentylbenzene (CID 57094925) is 4-fluoro-2-methyl-1-pentylbenzene.
What is the SMILES notation for 4-fluoro-2-methyl-1-pentylbenzene?
The canonical SMILES for 4-fluoro-2-methyl-1-pentylbenzene is CCCCCc1ccc(F)cc1C.
What is the InChIKey of 4-fluoro-2-methyl-1-pentylbenzene?
The InChIKey is SPIABERXYSFMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F/c1-3-4-5-6-11-7-8-12(13)9-10(11)2/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-fluoro-2-methyl-1-pentylbenzene?
4-fluoro-2-methyl-1-pentylbenzene has a molecular weight of 180.27 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-1-pentylbenzene is sourced from PubChem (CID 57094925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).