[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate

C13H13ClF2N2O2 — CID 142422245

IUPAC[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate
SMILESN/C(=N/OC(=O)CCl)C1CC(F)(c2cccc(F)c2)C1
InChIInChI=1S/C13H13ClF2N2O2/c14-7-11(19)20-18-12(17)8-5-13(16,6-8)9-2-1-3-10(15)4-9/h1-4,8H,5-7H2,(H2,17,18)
InChIKeyXRXJBOGGGXOPSS-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.45
Rot. Bonds4

About [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate

[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate (PubChem CID 142422245) has the molecular formula C13H13ClF2N2O2 and a molecular weight of 302.71 g/mol. Its IUPAC name is [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate.

Molecular Properties

Compound Name[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate
PubChem CID142422245
Molecular FormulaC13H13ClF2N2O2
Molecular Weight302.71 g/mol
Exact Mass302.06
IUPAC Name[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate
SMILESN/C(=N/OC(=O)CCl)C1CC(F)(c2cccc(F)c2)C1
InChIInChI=1S/C13H13ClF2N2O2/c14-7-11(19)20-18-12(17)8-5-13(16,6-8)9-2-1-3-10(15)4-9/h1-4,8H,5-7H2,(H2,17,18)
InChIKeyXRXJBOGGGXOPSS-UHFFFAOYSA-N
XLogP2.45
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.45
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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole
CID 172934922
ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 159904167
N-tert-butyl-N-ethyl-3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 167949365
5-fluoro-5-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115033859
2-[1-(3-fluorophenyl)cyclobutyl]acetamide
CID 121344932
2-chloro-N-[1-(3-fluorophenyl)cyclopropyl]acetamide
CID 166403981
1-(3-fluorophenyl)-2-methylcyclopropan-1-ol
CID 79333941
ethane;1-(3-fluorophenyl)-3,3-dimethoxycyclobutane-1-carboxamide
CID 142514919
(2-amino-2-oxoethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526221
N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 75381149
(1R)-2-(3-fluorophenyl)-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 105479070
ethyl 2-[[1-(3-fluorophenyl)cyclopropyl]amino]-2-oxoacetate
CID 110481889

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate?
The IUPAC name of [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate (CID 142422245) is [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate.
What is the SMILES notation for [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate?
The canonical SMILES for [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate is N/C(=N/OC(=O)CCl)C1CC(F)(c2cccc(F)c2)C1.
What is the InChIKey of [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate?
The InChIKey is XRXJBOGGGXOPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O2/c14-7-11(19)20-18-12(17)8-5-13(16,6-8)9-2-1-3-10(15)4-9/h1-4,8H,5-7H2,(H2,17,18).
What are the key properties of [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate?
[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate has a molecular weight of 302.71 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate is sourced from PubChem (CID 142422245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).