[(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid

C12H10BrF2O3P — CID 25056374

IUPAC[(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid
SMILESCc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIInChI=1S/C12H10BrF2O3P/c1-7-2-3-8-6-11(13)10(5-9(8)4-7)12(14,15)19(16,17)18/h2-6H,1H3,(H2,16,17,18)
InChIKeyKOVDKSVXCYRFIA-UHFFFAOYSA-N
MW351.08 g/mol
LogP4.14
Rot. Bonds2

About [(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid

[(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid (PubChem CID 25056374) has the molecular formula C12H10BrF2O3P and a molecular weight of 351.08 g/mol. Its IUPAC name is [(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid
PubChem CID25056374
Molecular FormulaC12H10BrF2O3P
Molecular Weight351.08 g/mol
Exact Mass349.95
IUPAC Name[(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid
SMILESCc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIInChI=1S/C12H10BrF2O3P/c1-7-2-3-8-6-11(13)10(5-9(8)4-7)12(14,15)19(16,17)18/h2-6H,1H3,(H2,16,17,18)
InChIKeyKOVDKSVXCYRFIA-UHFFFAOYSA-N
XLogP4.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.08
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid?
The IUPAC name of [(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid (CID 25056374) is [(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid.
What is the SMILES notation for [(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid?
The canonical SMILES for [(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid is Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1.
What is the InChIKey of [(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid?
The InChIKey is KOVDKSVXCYRFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2O3P/c1-7-2-3-8-6-11(13)10(5-9(8)4-7)12(14,15)19(16,17)18/h2-6H,1H3,(H2,16,17,18).
What are the key properties of [(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid?
[(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid has a molecular weight of 351.08 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-7-methylnaphthalen-2-yl)-difluoromethyl]phosphonic acid is sourced from PubChem (CID 25056374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).