tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate

C15H16FN7O2 — CID 169342769

IUPACtert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C15H16FN7O2/c1-15(2,3)25-14(24)19-10-4-5-11(16)12(6-10)18-8-9(7-17)13-20-22-23-21-13/h4-6,8,18H,1-3H3,(H,19,24)(H,20,21,22,23)
InChIKeyQWWFORJAOZTZBK-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate

tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate (PubChem CID 169342769) has the molecular formula C15H16FN7O2 and a molecular weight of 345.34 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate
PubChem CID169342769
Molecular FormulaC15H16FN7O2
Molecular Weight345.34 g/mol
Exact Mass345.13
IUPAC Nametert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C15H16FN7O2/c1-15(2,3)25-14(24)19-10-4-5-11(16)12(6-10)18-8-9(7-17)13-20-22-23-21-13/h4-6,8,18H,1-3H3,(H,19,24)(H,20,21,22,23)
InChIKeyQWWFORJAOZTZBK-UHFFFAOYSA-N
XLogP2.66
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342388
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate
CID 169344638
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate
CID 169346051
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346792
N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169345470
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
CID 169344173
3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343895
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide
CID 169346501

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate (CID 169342769) is tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)c(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate?
The InChIKey is QWWFORJAOZTZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN7O2/c1-15(2,3)25-14(24)19-10-4-5-11(16)12(6-10)18-8-9(7-17)13-20-22-23-21-13/h4-6,8,18H,1-3H3,(H,19,24)(H,20,21,22,23).
What are the key properties of tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate?
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate has a molecular weight of 345.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate is sourced from PubChem (CID 169342769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).