1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene

C15H14ClF3 — CID 81432520

IUPAC1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene
SMILESCc1ccc2ccccc2c1C(Cl)CCC(F)(F)F
InChIInChI=1S/C15H14ClF3/c1-10-6-7-11-4-2-3-5-12(11)14(10)13(16)8-9-15(17,18)19/h2-7,13H,8-9H2,1H3
InChIKeyXORDCDDOYBDAJE-UHFFFAOYSA-N
MW286.72 g/mol
LogP5.77
Rot. Bonds3

About 1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene

1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene (PubChem CID 81432520) has the molecular formula C15H14ClF3 and a molecular weight of 286.72 g/mol. Its IUPAC name is 1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene.

Molecular Properties

Compound Name1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene
PubChem CID81432520
Molecular FormulaC15H14ClF3
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene
SMILESCc1ccc2ccccc2c1C(Cl)CCC(F)(F)F
InChIInChI=1S/C15H14ClF3/c1-10-6-7-11-4-2-3-5-12(11)14(10)13(16)8-9-15(17,18)19/h2-7,13H,8-9H2,1H3
InChIKeyXORDCDDOYBDAJE-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.72
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene?
The IUPAC name of 1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene (CID 81432520) is 1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene.
What is the SMILES notation for 1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene?
The canonical SMILES for 1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene is Cc1ccc2ccccc2c1C(Cl)CCC(F)(F)F.
What is the InChIKey of 1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene?
The InChIKey is XORDCDDOYBDAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3/c1-10-6-7-11-4-2-3-5-12(11)14(10)13(16)8-9-15(17,18)19/h2-7,13H,8-9H2,1H3.
What are the key properties of 1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene?
1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene has a molecular weight of 286.72 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene is sourced from PubChem (CID 81432520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).