butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate

C16H21ClFNO2 — CID 123796435

IUPACbutyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate
SMILESCCCCOC(=O)CC(c1ccc(Cl)c(N)c1)C1(F)CC1
InChIInChI=1S/C16H21ClFNO2/c1-2-3-8-21-15(20)10-12(16(18)6-7-16)11-4-5-13(17)14(19)9-11/h4-5,9,12H,2-3,6-8,10,19H2,1H3
InChIKeyIDGFPLCABDUSSN-UHFFFAOYSA-N
MW313.80 g/mol
LogP4.24
Rot. Bonds7

About butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate

butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate (PubChem CID 123796435) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate.

Molecular Properties

Compound Namebutyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate
PubChem CID123796435
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Namebutyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate
SMILESCCCCOC(=O)CC(c1ccc(Cl)c(N)c1)C1(F)CC1
InChIInChI=1S/C16H21ClFNO2/c1-2-3-8-21-15(20)10-12(16(18)6-7-16)11-4-5-13(17)14(19)9-11/h4-5,9,12H,2-3,6-8,10,19H2,1H3
InChIKeyIDGFPLCABDUSSN-UHFFFAOYSA-N
XLogP4.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate?
The IUPAC name of butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate (CID 123796435) is butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate.
What is the SMILES notation for butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate?
The canonical SMILES for butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate is CCCCOC(=O)CC(c1ccc(Cl)c(N)c1)C1(F)CC1.
What is the InChIKey of butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate?
The InChIKey is IDGFPLCABDUSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-2-3-8-21-15(20)10-12(16(18)6-7-16)11-4-5-13(17)14(19)9-11/h4-5,9,12H,2-3,6-8,10,19H2,1H3.
What are the key properties of butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate?
butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate has a molecular weight of 313.80 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate is sourced from PubChem (CID 123796435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).