1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide

C12H13F3N2O2 — CID 112558437

IUPAC1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide
SMILESNc1ccc(C2(C(=O)NOCC(F)(F)F)CC2)cc1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)7-19-17-10(18)11(5-6-11)8-1-3-9(16)4-2-8/h1-4H,5-7,16H2,(H,17,18)
InChIKeyJKSGAHBPJUYRBL-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.91
Rot. Bonds4

About 1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide

1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide (PubChem CID 112558437) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide
PubChem CID112558437
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide
SMILESNc1ccc(C2(C(=O)NOCC(F)(F)F)CC2)cc1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)7-19-17-10(18)11(5-6-11)8-1-3-9(16)4-2-8/h1-4H,5-7,16H2,(H,17,18)
InChIKeyJKSGAHBPJUYRBL-UHFFFAOYSA-N
XLogP1.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 238034
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CID 53621911
4-Aminophenyl propionamide
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2-[4-Nitro-2-(trifluoromethyl)phenyl]acetamide
CID 22115807
2-(4-Aminophenyl)-2-fluoropropanamide
CID 57139734
3-[4-Nitro-3-(trifluoromethyl)phenyl]propanamide
CID 67915447
2-[4-Nitro-3-(trifluoromethyl)phenyl]propanamide
CID 67915449
2-(3-Fluoro-4-nitrophenyl)-2-methylpentanamide
CID 69527697
2-(4-Amino-3-fluorophenyl)-2-methylpentanamide
CID 69528482
(2R)-2-[4-(trifluoromethylsulfanylamino)phenyl]propanamide
CID 87181715
2-(4-Amino-2,6-difluorophenyl)-2-methylpropanedial
CID 88908180

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide (CID 112558437) is 1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide is Nc1ccc(C2(C(=O)NOCC(F)(F)F)CC2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide?
The InChIKey is JKSGAHBPJUYRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)7-19-17-10(18)11(5-6-11)8-1-3-9(16)4-2-8/h1-4H,5-7,16H2,(H,17,18).
What are the key properties of 1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide?
1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide has a molecular weight of 274.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxamide is sourced from PubChem (CID 112558437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).