methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate

C16H13F2N5O2 — CID 47063754

IUPACmethyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2nnnn2-c2ccccc2)c(F)cc1F
InChIInChI=1S/C16H13F2N5O2/c1-25-16(24)11-7-14(13(18)8-12(11)17)19-9-15-20-21-22-23(15)10-5-3-2-4-6-10/h2-8,19H,9H2,1H3
InChIKeyMSAMITIZWCZTPJ-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.34
Rot. Bonds5

About methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate

methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate (PubChem CID 47063754) has the molecular formula C16H13F2N5O2 and a molecular weight of 345.31 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate
PubChem CID47063754
Molecular FormulaC16H13F2N5O2
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Namemethyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2nnnn2-c2ccccc2)c(F)cc1F
InChIInChI=1S/C16H13F2N5O2/c1-25-16(24)11-7-14(13(18)8-12(11)17)19-9-15-20-21-22-23(15)10-5-3-2-4-6-10/h2-8,19H,9H2,1H3
InChIKeyMSAMITIZWCZTPJ-UHFFFAOYSA-N
XLogP2.34
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-fluorophenyl)-3-[(1-phenyltetrazol-5-yl)methyl]urea
CID 18565987
2-methoxy-N-[3-[(1-phenyltetrazol-5-yl)methylamino]phenyl]acetamide
CID 167858469
[4-chloro-2-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 60536231
2-(difluoromethoxy)-5-fluoro-N-[(1-phenyltetrazol-5-yl)methyl]aniline
CID 75380226
N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 3031920
methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate
CID 62747471
1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea
CID 167821116
N-[(1-phenyltetrazol-5-yl)methyl]ethanamine;hydrochloride
CID 3031919
2-chloro-6-fluoro-N-[(1-phenyltetrazol-5-yl)methyl]aniline
CID 104530691
5-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
CID 47037686
2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[(1-phenyltetrazol-5-yl)methyl]aniline
CID 60536584
methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 78860654

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate?
The IUPAC name of methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate (CID 47063754) is methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate is COC(=O)c1cc(NCc2nnnn2-c2ccccc2)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate?
The InChIKey is MSAMITIZWCZTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O2/c1-25-16(24)11-7-14(13(18)8-12(11)17)19-9-15-20-21-22-23(15)10-5-3-2-4-6-10/h2-8,19H,9H2,1H3.
What are the key properties of methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate?
methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate has a molecular weight of 345.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate is sourced from PubChem (CID 47063754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).