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

C15H19ClFNO2 — CID 123390904

IUPACbutyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(Cc2c(Cl)ccc(N)c2F)CC1
InChIInChI=1S/C15H19ClFNO2/c1-2-3-8-20-14(19)15(6-7-15)9-10-11(16)4-5-12(18)13(10)17/h4-5H,2-3,6-9,18H2,1H3
InChIKeyPPJBKCIJMZKEIV-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.73
Rot. Bonds6

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

butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate (PubChem CID 123390904) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
PubChem CID123390904
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Namebutyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(Cc2c(Cl)ccc(N)c2F)CC1
InChIInChI=1S/C15H19ClFNO2/c1-2-3-8-20-14(19)15(6-7-15)9-10-11(16)4-5-12(18)13(10)17/h4-5H,2-3,6-9,18H2,1H3
InChIKeyPPJBKCIJMZKEIV-UHFFFAOYSA-N
XLogP3.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-sulfanylpropanoate
CID 53897685
Methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate
CID 54252761
Methyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate
CID 54433480
Methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate
CID 57179795
Tert-butyl 1-[(5-amino-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
CID 58136343
Tert-butyl 1-(3-amino-2-fluorobenzyl)cyclopropane-1-carboxylate
CID 58136653
tert-Butyl 1-(3-amino-4-fluorobenzyl)cyclopropanecarboxylate
CID 58136688
Methyl [1-(3-amino-4-fluorophenyl)cyclopropyl]acetate
CID 58288274
Ethyl 2-[1-(3-amino-4-chlorophenyl)-3,3-difluorocyclobutyl]acetate
CID 58288386
3-(5-Amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoic acid
CID 67924360
Tert-butyl 1-(3-amino-6-chloro-2-fluorobenzyl)cyclopropanecarboxylate
CID 67958472
1-[(3-Amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 68006872

Frequently Asked Questions

What is the IUPAC name of butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate (CID 123390904) is butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate is CCCCOC(=O)C1(Cc2c(Cl)ccc(N)c2F)CC1.
What is the InChIKey of butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate?
The InChIKey is PPJBKCIJMZKEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-2-3-8-20-14(19)15(6-7-15)9-10-11(16)4-5-12(18)13(10)17/h4-5H,2-3,6-9,18H2,1H3.
What are the key properties of butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate?
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, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123390904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).