2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene

C21H20F2 — CID 134222446

IUPAC2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene
SMILESCC(C)(C)c1ccc2ccc(Cc3ccc(F)c(F)c3)cc2c1
InChIInChI=1S/C21H20F2/c1-21(2,3)18-8-7-16-6-4-14(11-17(16)13-18)10-15-5-9-19(22)20(23)12-15/h4-9,11-13H,10H2,1-3H3
InChIKeyMPXPXOGPVHHAOM-UHFFFAOYSA-N
MW310.39 g/mol
LogP6.01
Rot. Bonds2

About 2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene

2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene (PubChem CID 134222446) has the molecular formula C21H20F2 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene.

Molecular Properties

Compound Name2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene
PubChem CID134222446
Molecular FormulaC21H20F2
Molecular Weight310.39 g/mol
Exact Mass310.15
IUPAC Name2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene
SMILESCC(C)(C)c1ccc2ccc(Cc3ccc(F)c(F)c3)cc2c1
InChIInChI=1S/C21H20F2/c1-21(2,3)18-8-7-16-6-4-14(11-17(16)13-18)10-15-5-9-19(22)20(23)12-15/h4-9,11-13H,10H2,1-3H3
InChIKeyMPXPXOGPVHHAOM-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.39
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene?
The IUPAC name of 2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene (CID 134222446) is 2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene.
What is the SMILES notation for 2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene?
The canonical SMILES for 2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene is CC(C)(C)c1ccc2ccc(Cc3ccc(F)c(F)c3)cc2c1.
What is the InChIKey of 2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene?
The InChIKey is MPXPXOGPVHHAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2/c1-21(2,3)18-8-7-16-6-4-14(11-17(16)13-18)10-15-5-9-19(22)20(23)12-15/h4-9,11-13H,10H2,1-3H3.
What are the key properties of 2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene?
2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene has a molecular weight of 310.39 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[(3,4-difluorophenyl)methyl]naphthalene is sourced from PubChem (CID 134222446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).