tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate

C15H19ClFNO2 — CID 67958472

IUPACtert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2c(Cl)ccc(N)c2F)CC1
InChIInChI=1S/C15H19ClFNO2/c1-14(2,3)20-13(19)15(6-7-15)8-9-10(16)4-5-11(18)12(9)17/h4-5H,6-8,18H2,1-3H3
InChIKeyFZVVIMIDFOXQFT-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate

tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate (PubChem CID 67958472) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
PubChem CID67958472
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Nametert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2c(Cl)ccc(N)c2F)CC1
InChIInChI=1S/C15H19ClFNO2/c1-14(2,3)20-13(19)15(6-7-15)8-9-10(16)4-5-11(18)12(9)17/h4-5H,6-8,18H2,1-3H3
InChIKeyFZVVIMIDFOXQFT-UHFFFAOYSA-N
XLogP3.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate (CID 67958472) is tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(Cc2c(Cl)ccc(N)c2F)CC1.
What is the InChIKey of tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate?
The InChIKey is FZVVIMIDFOXQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-14(2,3)20-13(19)15(6-7-15)8-9-10(16)4-5-11(18)12(9)17/h4-5H,6-8,18H2,1-3H3.
What are the key properties of tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate?
tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate has a molecular weight of 299.77 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67958472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).