[6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane

C11H13BrF2IN2P — CID 176566611

IUPAC[6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane
SMILESCC.Cc1nn(PI)c2cc(Br)cc(C(F)F)c12
InChIInChI=1S/C9H7BrF2IN2P.C2H6/c1-4-8-6(9(11)12)2-5(10)3-7(8)15(14-4)16-13;1-2/h2-3,9,16H,1H3;1-2H3
InChIKeyDYUCVKIJSLDNNP-UHFFFAOYSA-N
MW449.02 g/mol
LogP5.86
Rot. Bonds2

About [6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane

[6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane (PubChem CID 176566611) has the molecular formula C11H13BrF2IN2P and a molecular weight of 449.02 g/mol. Its IUPAC name is [6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane.

Molecular Properties

Compound Name[6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane
PubChem CID176566611
Molecular FormulaC11H13BrF2IN2P
Molecular Weight449.02 g/mol
Exact Mass447.90
IUPAC Name[6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane
SMILESCC.Cc1nn(PI)c2cc(Br)cc(C(F)F)c12
InChIInChI=1S/C9H7BrF2IN2P.C2H6/c1-4-8-6(9(11)12)2-5(10)3-7(8)15(14-4)16-13;1-2/h2-3,9,16H,1H3;1-2H3
InChIKeyDYUCVKIJSLDNNP-UHFFFAOYSA-N
XLogP5.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-4-(difluoromethyl)-1,3-dimethylindazole;ethane
CID 176566236
(5-bromo-3-methylpyrazolo[3,4-c]pyridin-1-yl)-iodophosphane;ethane
CID 164538638
(5-bromo-3-methylpyrazolo[5,4-b]pyridin-1-yl)-iodophosphane;ethane
CID 166137712
6-bromo-4-fluoro-1,3-dimethylindazole;ethane
CID 176567002
6-bromo-1,3-dimethyl-4-(trifluoromethyl)indazole;ethane
CID 176566976
6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene
CID 130961129
2-bromo-3-(difluoromethyl)-5-iodo-6-methylpyridine
CID 118997432
2-bromo-4-(difluoromethyl)-5-methylpyridine
CID 130095038
6-bromo-1,3-dimethylindazole;ethane
CID 145062136
6-bromo-4-fluoro-3-methyl-1-(oxolan-3-yl)indazole
CID 176566043
4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
CID 131347017
6-bromo-1-iodophosphanyl-N-(oxan-4-yl)indazol-3-amine
CID 143953623

Frequently Asked Questions

What is the IUPAC name of [6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane?
The IUPAC name of [6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane (CID 176566611) is [6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane.
What is the SMILES notation for [6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane?
The canonical SMILES for [6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane is CC.Cc1nn(PI)c2cc(Br)cc(C(F)F)c12.
What is the InChIKey of [6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane?
The InChIKey is DYUCVKIJSLDNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2IN2P.C2H6/c1-4-8-6(9(11)12)2-5(10)3-7(8)15(14-4)16-13;1-2/h2-3,9,16H,1H3;1-2H3.
What are the key properties of [6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane?
[6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane has a molecular weight of 449.02 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-(difluoromethyl)-3-methylindazol-1-yl]-iodophosphane;ethane is sourced from PubChem (CID 176566611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).