tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate

C12H15ClFN3O2 — CID 50998939

IUPACtert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C(\N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN3O2/c1-12(2,3)19-11(18)17-16-10(15)7-4-5-9(14)8(13)6-7/h4-6H,1-3H3,(H2,15,16)(H,17,18)
InChIKeyXGMDPPBDZZUZSA-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate

tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate (PubChem CID 50998939) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate
PubChem CID50998939
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Nametert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C(\N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN3O2/c1-12(2,3)19-11(18)17-16-10(15)7-4-5-9(14)8(13)6-7/h4-6H,1-3H3,(H2,15,16)(H,17,18)
InChIKeyXGMDPPBDZZUZSA-UHFFFAOYSA-N
XLogP2.62
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate
CID 57364795
tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate
CID 50998868
tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate
CID 57366785
tert-butyl N-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]carbamate
CID 56604348
tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate
CID 57363286
tert-butyl N-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamate
CID 7713725
tert-butyl (2R)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 81435817
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855079
tert-butyl N-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]carbamate
CID 9074784
3-chloro-4-fluoro-N'-propylbenzenecarboximidamide
CID 63181342
tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate
CID 64688114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate (CID 50998939) is tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate is CC(C)(C)OC(=O)N/N=C(\N)c1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate?
The InChIKey is XGMDPPBDZZUZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-12(2,3)19-11(18)17-16-10(15)7-4-5-9(14)8(13)6-7/h4-6H,1-3H3,(H2,15,16)(H,17,18).
What are the key properties of tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate?
tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate has a molecular weight of 287.72 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate is sourced from PubChem (CID 50998939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).