5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene

C16H12Cl2F4N4O2 — CID 87323036

IUPAC5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene
SMILESCOc1c(F)ccc(F)c1C(Cl)(Cl)c1nn[nH]n1.COc1cc(F)ccc1F
InChIInChI=1S/C9H6Cl2F2N4O.C7H6F2O/c1-18-7-5(13)3-2-4(12)6(7)9(10,11)8-14-16-17-15-8;1-10-7-4-5(8)2-3-6(7)9/h2-3H,1H3,(H,14,15,16,17);2-4H,1H3
InChIKeyIALRBNLMZZLAQZ-UHFFFAOYSA-N
MW439.20 g/mol
LogP4.14
Rot. Bonds4

About 5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene

5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene (PubChem CID 87323036) has the molecular formula C16H12Cl2F4N4O2 and a molecular weight of 439.20 g/mol. Its IUPAC name is 5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene.

Molecular Properties

Compound Name5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene
PubChem CID87323036
Molecular FormulaC16H12Cl2F4N4O2
Molecular Weight439.20 g/mol
Exact Mass438.03
IUPAC Name5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene
SMILESCOc1c(F)ccc(F)c1C(Cl)(Cl)c1nn[nH]n1.COc1cc(F)ccc1F
InChIInChI=1S/C9H6Cl2F2N4O.C7H6F2O/c1-18-7-5(13)3-2-4(12)6(7)9(10,11)8-14-16-17-15-8;1-10-7-4-5(8)2-3-6(7)9/h2-3H,1H3,(H,14,15,16,17);2-4H,1H3
InChIKeyIALRBNLMZZLAQZ-UHFFFAOYSA-N
XLogP4.14
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.20
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene?
The IUPAC name of 5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene (CID 87323036) is 5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene.
What is the SMILES notation for 5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene?
The canonical SMILES for 5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene is COc1c(F)ccc(F)c1C(Cl)(Cl)c1nn[nH]n1.COc1cc(F)ccc1F.
What is the InChIKey of 5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene?
The InChIKey is IALRBNLMZZLAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F2N4O.C7H6F2O/c1-18-7-5(13)3-2-4(12)6(7)9(10,11)8-14-16-17-15-8;1-10-7-4-5(8)2-3-6(7)9/h2-3H,1H3,(H,14,15,16,17);2-4H,1H3.
What are the key properties of 5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene?
5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene has a molecular weight of 439.20 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dichloro-(3,6-difluoro-2-methoxyphenyl)methyl]-2H-tetrazole;1,4-difluoro-2-methoxybenzene is sourced from PubChem (CID 87323036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).