tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate

C15H19ClFN3O2 — CID 123878548

IUPACtert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate
SMILESC=N/C(=N\c1ccc(F)c(NC(=O)OC(C)(C)C)c1)C(C)Cl
InChIInChI=1S/C15H19ClFN3O2/c1-9(16)13(18-5)19-10-6-7-11(17)12(8-10)20-14(21)22-15(2,3)4/h6-9H,5H2,1-4H3,(H,20,21)/b19-13-
InChIKeyOKFGCWKKMZTZTM-UYRXBGFRSA-N
MW327.79 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate

tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate (PubChem CID 123878548) has the molecular formula C15H19ClFN3O2 and a molecular weight of 327.79 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate
PubChem CID123878548
Molecular FormulaC15H19ClFN3O2
Molecular Weight327.79 g/mol
Exact Mass327.11
IUPAC Nametert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate
SMILESC=N/C(=N\c1ccc(F)c(NC(=O)OC(C)(C)C)c1)C(C)Cl
InChIInChI=1S/C15H19ClFN3O2/c1-9(16)13(18-5)19-10-6-7-11(17)12(8-10)20-14(21)22-15(2,3)4/h6-9H,5H2,1-4H3,(H,20,21)/b19-13-
InChIKeyOKFGCWKKMZTZTM-UYRXBGFRSA-N
XLogP4.53
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 54.53
H-Bond Donors ≤ 51
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-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate
CID 169367085
tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate
CID 168603396
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-[2-fluoro-5-[1-(1-methylcyclopropyl)ethylamino]phenyl]carbamate
CID 107240614
tert-butyl N-[2-fluoro-5-[(3-methoxy-2-methylpropyl)amino]phenyl]carbamate
CID 107240693
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate (CID 123878548) is tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate is C=N/C(=N\c1ccc(F)c(NC(=O)OC(C)(C)C)c1)C(C)Cl.
What is the InChIKey of tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate?
The InChIKey is OKFGCWKKMZTZTM-UYRXBGFRSA-N. The full InChI is InChI=1S/C15H19ClFN3O2/c1-9(16)13(18-5)19-10-6-7-11(17)12(8-10)20-14(21)22-15(2,3)4/h6-9H,5H2,1-4H3,(H,20,21)/b19-13-.
What are the key properties of tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate?
tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate has a molecular weight of 327.79 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-chloro-1-(methylideneamino)propylidene]amino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 123878548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).