2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene

C38H55F3 — CID 143010329

IUPAC2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene
SMILESCCCCCc1ccc(C(F)(F)F)cc1.CCCCCc1ccc(C)cc1C.CCCCCc1ccc(CC)cc1
InChIInChI=1S/2C13H20.C12H15F3/c1-4-5-6-7-13-9-8-11(2)10-12(13)3;1-3-5-6-7-13-10-8-12(4-2)9-11-13;1-2-3-4-5-10-6-8-11(9-7-10)12(13,14)15/h8-10H,4-7H2,1-3H3;8-11H,3-7H2,1-2H3;6-9H,2-5H2,1H3
InChIKeyWGDVYKZCNKCPCX-UHFFFAOYSA-N
MW568.85 g/mol
LogP12.46
Rot. Bonds13

About 2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene

2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene (PubChem CID 143010329) has the molecular formula C38H55F3 and a molecular weight of 568.85 g/mol. Its IUPAC name is 2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene
PubChem CID143010329
Molecular FormulaC38H55F3
Molecular Weight568.85 g/mol
Exact Mass568.43
IUPAC Name2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene
SMILESCCCCCc1ccc(C(F)(F)F)cc1.CCCCCc1ccc(C)cc1C.CCCCCc1ccc(CC)cc1
InChIInChI=1S/2C13H20.C12H15F3/c1-4-5-6-7-13-9-8-11(2)10-12(13)3;1-3-5-6-7-13-10-8-12(4-2)9-11-13;1-2-3-4-5-10-6-8-11(9-7-10)12(13,14)15/h8-10H,4-7H2,1-3H3;8-11H,3-7H2,1-2H3;6-9H,2-5H2,1H3
InChIKeyWGDVYKZCNKCPCX-UHFFFAOYSA-N
XLogP12.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.85
LogP ≤ 512.46
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

1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
4-ethyl-2-methyl-1-pentylbenzene
CID 143596455
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909
1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene
CID 165022765
cyclopropane;1-ethyl-4-methylbenzene;1-methyl-4-pentylbenzene
CID 161488125
4-fluoro-2-methyl-1-pentylbenzene
CID 57094925
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
1-ethyl-4-octacosylbenzene
CID 175218304
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139873693
1-(3-pentoxypropyl)-4-(trifluoromethyl)benzene
CID 91401204

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene (CID 143010329) is 2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene is CCCCCc1ccc(C(F)(F)F)cc1.CCCCCc1ccc(C)cc1C.CCCCCc1ccc(CC)cc1.
What is the InChIKey of 2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene?
The InChIKey is WGDVYKZCNKCPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20.C12H15F3/c1-4-5-6-7-13-9-8-11(2)10-12(13)3;1-3-5-6-7-13-10-8-12(4-2)9-11-13;1-2-3-4-5-10-6-8-11(9-7-10)12(13,14)15/h8-10H,4-7H2,1-3H3;8-11H,3-7H2,1-2H3;6-9H,2-5H2,1H3.
What are the key properties of 2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene?
2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene has a molecular weight of 568.85 g/mol, XLogP of 12.46, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 143010329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).