tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate

C14H17FN6O2 — CID 172977703

IUPACtert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H17FN6O2/c1-14(2,3)23-13(22)19-10-6-8(4-5-9(10)15)20-21-11(7-16)12(17)18/h4-6,20H,1-3H3,(H3,17,18)(H,19,22)/b21-11+
InChIKeyNFSDJKJFBXGTCV-SRZZPIQSSA-N
MW320.33 g/mol
LogP2.40
Rot. Bonds4

About tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate

tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate (PubChem CID 172977703) has the molecular formula C14H17FN6O2 and a molecular weight of 320.33 g/mol. Its IUPAC name is tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate
PubChem CID172977703
Molecular FormulaC14H17FN6O2
Molecular Weight320.33 g/mol
Exact Mass320.14
IUPAC Nametert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H17FN6O2/c1-14(2,3)23-13(22)19-10-6-8(4-5-9(10)15)20-21-11(7-16)12(17)18/h4-6,20H,1-3H3,(H3,17,18)(H,19,22)/b21-11+
InChIKeyNFSDJKJFBXGTCV-SRZZPIQSSA-N
XLogP2.40
TPSA136.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate
CID 172979189
(1Z)-2-amino-N-(3-fluoro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172980256
(1Z)-2-amino-N-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715
tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate
CID 172979395
(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 172979316
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate
CID 172978119
tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate
CID 172977016
tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
CID 168521828
(1Z)-2-amino-N-[3-chloro-4-(2-methylpropanoylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977201
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate (CID 172977703) is tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate is [H]/N=C(N)/C(C#N)=N/Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate?
The InChIKey is NFSDJKJFBXGTCV-SRZZPIQSSA-N. The full InChI is InChI=1S/C14H17FN6O2/c1-14(2,3)23-13(22)19-10-6-8(4-5-9(10)15)20-21-11(7-16)12(17)18/h4-6,20H,1-3H3,(H3,17,18)(H,19,22)/b21-11+.
What are the key properties of tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate?
tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate has a molecular weight of 320.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 172977703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).