tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate

C13H17ClFN3O2 — CID 169367085

IUPACtert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(/N=C(/N)CCl)ccc1F
InChIInChI=1S/C13H17ClFN3O2/c1-13(2,3)20-12(19)18-10-6-8(4-5-9(10)15)17-11(16)7-14/h4-6H,7H2,1-3H3,(H2,16,17)(H,18,19)
InChIKeyBFFOIOAXKGYXJI-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate

tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate (PubChem CID 169367085) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate
PubChem CID169367085
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Nametert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(/N=C(/N)CCl)ccc1F
InChIInChI=1S/C13H17ClFN3O2/c1-13(2,3)20-12(19)18-10-6-8(4-5-9(10)15)17-11(16)7-14/h4-6H,7H2,1-3H3,(H2,16,17)(H,18,19)
InChIKeyBFFOIOAXKGYXJI-UHFFFAOYSA-N
XLogP3.40
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate
CID 168603396
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-[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
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
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-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate (CID 169367085) is tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(/N=C(/N)CCl)ccc1F.
What is the InChIKey of tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate?
The InChIKey is BFFOIOAXKGYXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c1-13(2,3)20-12(19)18-10-6-8(4-5-9(10)15)17-11(16)7-14/h4-6H,7H2,1-3H3,(H2,16,17)(H,18,19).
What are the key properties of tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate?
tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate has a molecular weight of 301.75 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 169367085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).