tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate

C13H19FN6O2 — CID 168603396

IUPACtert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(/N=C(\N)N=C(N)N)ccc1F
InChIInChI=1S/C13H19FN6O2/c1-13(2,3)22-12(21)19-9-6-7(4-5-8(9)14)18-11(17)20-10(15)16/h4-6H,1-3H3,(H,19,21)(H6,15,16,17,18,20)
InChIKeyYHANAJKSXNLSMK-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.39
Rot. Bonds2

About tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate

tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate (PubChem CID 168603396) has the molecular formula C13H19FN6O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate
PubChem CID168603396
Molecular FormulaC13H19FN6O2
Molecular Weight310.33 g/mol
Exact Mass310.16
IUPAC Nametert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(/N=C(\N)N=C(N)N)ccc1F
InChIInChI=1S/C13H19FN6O2/c1-13(2,3)22-12(21)19-9-6-7(4-5-8(9)14)18-11(17)20-10(15)16/h4-6H,1-3H3,(H,19,21)(H6,15,16,17,18,20)
InChIKeyYHANAJKSXNLSMK-UHFFFAOYSA-N
XLogP1.39
TPSA141.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate
CID 169367085
tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate
CID 123878548
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate
CID 168604841
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate
CID 168603882
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate
CID 168605433

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate (CID 168603396) is tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(/N=C(\N)N=C(N)N)ccc1F.
What is the InChIKey of tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate?
The InChIKey is YHANAJKSXNLSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN6O2/c1-13(2,3)22-12(21)19-9-6-7(4-5-8(9)14)18-11(17)20-10(15)16/h4-6H,1-3H3,(H,19,21)(H6,15,16,17,18,20).
What are the key properties of tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate?
tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate has a molecular weight of 310.33 g/mol, XLogP of 1.39, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 168603396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).