1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene

C15H21F3 — CID 160797824

IUPAC1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene
SMILESCc1cc(CCCC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C15H21F3/c1-11-8-12(6-5-7-14(2,3)4)10-13(9-11)15(16,17)18/h8-10H,5-7H2,1-4H3
InChIKeySCRBCHCWLIXYGY-UHFFFAOYSA-N
MW258.33 g/mol
LogP5.38
Rot. Bonds3

About 1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene

1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene (PubChem CID 160797824) has the molecular formula C15H21F3 and a molecular weight of 258.33 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene
PubChem CID160797824
Molecular FormulaC15H21F3
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene
SMILESCc1cc(CCCC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C15H21F3/c1-11-8-12(6-5-7-14(2,3)4)10-13(9-11)15(16,17)18/h8-10H,5-7H2,1-4H3
InChIKeySCRBCHCWLIXYGY-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.33
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene?
The IUPAC name of 1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene (CID 160797824) is 1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene is Cc1cc(CCCC(C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene?
The InChIKey is SCRBCHCWLIXYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3/c1-11-8-12(6-5-7-14(2,3)4)10-13(9-11)15(16,17)18/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene?
1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene has a molecular weight of 258.33 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene is sourced from PubChem (CID 160797824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).