2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene

C14H10BrF2N — CID 87765486

IUPAC2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene
SMILES[C-]#[N+]Cc1ccc2cc(Br)c(C(C)(F)F)cc2c1
InChIInChI=1S/C14H10BrF2N/c1-14(16,17)12-6-11-5-9(8-18-2)3-4-10(11)7-13(12)15/h3-7H,8H2,1H3
InChIKeyZENRURVIOBBQMN-UHFFFAOYSA-N
MW310.14 g/mol
LogP5.13
Rot. Bonds2

About 2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene

2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene (PubChem CID 87765486) has the molecular formula C14H10BrF2N and a molecular weight of 310.14 g/mol. Its IUPAC name is 2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene.

Molecular Properties

Compound Name2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene
PubChem CID87765486
Molecular FormulaC14H10BrF2N
Molecular Weight310.14 g/mol
Exact Mass309.00
IUPAC Name2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene
SMILES[C-]#[N+]Cc1ccc2cc(Br)c(C(C)(F)F)cc2c1
InChIInChI=1S/C14H10BrF2N/c1-14(16,17)12-6-11-5-9(8-18-2)3-4-10(11)7-13(12)15/h3-7H,8H2,1H3
InChIKeyZENRURVIOBBQMN-UHFFFAOYSA-N
XLogP5.13
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.14
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene?
The IUPAC name of 2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene (CID 87765486) is 2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene.
What is the SMILES notation for 2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene?
The canonical SMILES for 2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene is [C-]#[N+]Cc1ccc2cc(Br)c(C(C)(F)F)cc2c1.
What is the InChIKey of 2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene?
The InChIKey is ZENRURVIOBBQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2N/c1-14(16,17)12-6-11-5-9(8-18-2)3-4-10(11)7-13(12)15/h3-7H,8H2,1H3.
What are the key properties of 2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene?
2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene has a molecular weight of 310.14 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene is sourced from PubChem (CID 87765486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).