butyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate

C14H17ClF3NO2 — CID 151630154

IUPACbutyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate
SMILESCCCCOC(=O)CC(c1ccc(Cl)c(N)c1)C(F)(F)F
InChIInChI=1S/C14H17ClF3NO2/c1-2-3-6-21-13(20)8-10(14(16,17)18)9-4-5-11(15)12(19)7-9/h4-5,7,10H,2-3,6,8,19H2,1H3
InChIKeyQQIMTCJCGFLPFU-UHFFFAOYSA-N
MW323.74 g/mol
LogP4.30
Rot. Bonds6

About butyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate

butyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate (PubChem CID 151630154) has the molecular formula C14H17ClF3NO2 and a molecular weight of 323.74 g/mol. Its IUPAC name is butyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namebutyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate
PubChem CID151630154
Molecular FormulaC14H17ClF3NO2
Molecular Weight323.74 g/mol
Exact Mass323.09
IUPAC Namebutyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate
SMILESCCCCOC(=O)CC(c1ccc(Cl)c(N)c1)C(F)(F)F
InChIInChI=1S/C14H17ClF3NO2/c1-2-3-6-21-13(20)8-10(14(16,17)18)9-4-5-11(15)12(19)7-9/h4-5,7,10H,2-3,6,8,19H2,1H3
InChIKeyQQIMTCJCGFLPFU-UHFFFAOYSA-N
XLogP4.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 54.30
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)-4,4,4-trifluorobutanoate?
The IUPAC name of butyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate (CID 151630154) is butyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for butyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate?
The canonical SMILES for butyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate is CCCCOC(=O)CC(c1ccc(Cl)c(N)c1)C(F)(F)F.
What is the InChIKey of butyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate?
The InChIKey is QQIMTCJCGFLPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NO2/c1-2-3-6-21-13(20)8-10(14(16,17)18)9-4-5-11(15)12(19)7-9/h4-5,7,10H,2-3,6,8,19H2,1H3.
What are the key properties of butyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate?
butyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate has a molecular weight of 323.74 g/mol, XLogP of 4.30, 6 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)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 151630154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).