1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone

C12H14F3NO2 — CID 82152534

IUPAC1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
SMILESCCCCOc1ccc(C(=O)C(F)(F)F)cc1N
InChIInChI=1S/C12H14F3NO2/c1-2-3-6-18-10-5-4-8(7-9(10)16)11(17)12(13,14)15/h4-5,7H,2-3,6,16H2,1H3
InChIKeyZONWIRPLSGAGEP-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.19
Rot. Bonds5

About 1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone

1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone (PubChem CID 82152534) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
PubChem CID82152534
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
SMILESCCCCOc1ccc(C(=O)C(F)(F)F)cc1N
InChIInChI=1S/C12H14F3NO2/c1-2-3-6-18-10-5-4-8(7-9(10)16)11(17)12(13,14)15/h4-5,7H,2-3,6,16H2,1H3
InChIKeyZONWIRPLSGAGEP-UHFFFAOYSA-N
XLogP3.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.19
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

1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone
CID 91656292
3-amino-4-butoxybenzamide
CID 43448596
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
3-amino-4-hexoxybenzamide
CID 43448578
3-amino-4-octoxybenzamide
CID 43448577
1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one
CID 82152529
3-amino-N-(3-butoxypropyl)-4-propoxybenzamide
CID 110496597
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
methyl 3-amino-4-propoxybenzoate
CID 43380309
3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 82057315
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone (CID 82152534) is 1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone is CCCCOc1ccc(C(=O)C(F)(F)F)cc1N.
What is the InChIKey of 1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone?
The InChIKey is ZONWIRPLSGAGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-3-6-18-10-5-4-8(7-9(10)16)11(17)12(13,14)15/h4-5,7H,2-3,6,16H2,1H3.
What are the key properties of 1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone?
1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone has a molecular weight of 261.24 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 82152534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).