1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one

C12H12BrF2N5O — CID 175499462

IUPAC1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one
SMILESNCCC(Cn1nnn(-c2ccc(Br)cc2)c1=O)=C(F)F
InChIInChI=1S/C12H12BrF2N5O/c13-9-1-3-10(4-2-9)20-12(21)19(17-18-20)7-8(5-6-16)11(14)15/h1-4H,5-7,16H2
InChIKeyGIFGAIAPBQPDOL-UHFFFAOYSA-N
MW360.16 g/mol
LogP1.69
Rot. Bonds5

About 1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one

1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one (PubChem CID 175499462) has the molecular formula C12H12BrF2N5O and a molecular weight of 360.16 g/mol. Its IUPAC name is 1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one.

Molecular Properties

Compound Name1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one
PubChem CID175499462
Molecular FormulaC12H12BrF2N5O
Molecular Weight360.16 g/mol
Exact Mass359.02
IUPAC Name1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one
SMILESNCCC(Cn1nnn(-c2ccc(Br)cc2)c1=O)=C(F)F
InChIInChI=1S/C12H12BrF2N5O/c13-9-1-3-10(4-2-9)20-12(21)19(17-18-20)7-8(5-6-16)11(14)15/h1-4H,5-7,16H2
InChIKeyGIFGAIAPBQPDOL-UHFFFAOYSA-N
XLogP1.69
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one?
The IUPAC name of 1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one (CID 175499462) is 1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one.
What is the SMILES notation for 1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one?
The canonical SMILES for 1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one is NCCC(Cn1nnn(-c2ccc(Br)cc2)c1=O)=C(F)F.
What is the InChIKey of 1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one?
The InChIKey is GIFGAIAPBQPDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N5O/c13-9-1-3-10(4-2-9)20-12(21)19(17-18-20)7-8(5-6-16)11(14)15/h1-4H,5-7,16H2.
What are the key properties of 1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one?
1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one has a molecular weight of 360.16 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(difluoromethylidene)butyl]-4-(4-bromophenyl)tetrazol-5-one is sourced from PubChem (CID 175499462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).