[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone

C13H13F5N2O2 — CID 171933210

IUPAC[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESNc1cc(C(=O)N2CCC(F)(F)C2)ccc1OCC(F)(F)F
InChIInChI=1S/C13H13F5N2O2/c14-12(15)3-4-20(6-12)11(21)8-1-2-10(9(19)5-8)22-7-13(16,17)18/h1-2,5H,3-4,6-7,19H2
InChIKeyGNAZCOMGCXHXCR-UHFFFAOYSA-N
MW324.25 g/mol
LogP2.69
Rot. Bonds3

About [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone

[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 171933210) has the molecular formula C13H13F5N2O2 and a molecular weight of 324.25 g/mol. Its IUPAC name is [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID171933210
Molecular FormulaC13H13F5N2O2
Molecular Weight324.25 g/mol
Exact Mass324.09
IUPAC Name[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESNc1cc(C(=O)N2CCC(F)(F)C2)ccc1OCC(F)(F)F
InChIInChI=1S/C13H13F5N2O2/c14-12(15)3-4-20(6-12)11(21)8-1-2-10(9(19)5-8)22-7-13(16,17)18/h1-2,5H,3-4,6-7,19H2
InChIKeyGNAZCOMGCXHXCR-UHFFFAOYSA-N
XLogP2.69
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 171933209
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-piperidin-1-ylmethanone
CID 171933212
(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 172647598
1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one
CID 172887761
3-amino-N-cyclopentyl-4-(2,2,2-trifluoroethoxy)benzamide
CID 171933201
[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 172647602
(3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 175686516
CID 88874654
CID 88874654
(3-amino-4-ethoxyphenyl)-morpholin-4-ylmethanone
CID 28689916
(3,5-dibromophenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 155289431
[1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 118669712
2-(3-amino-2-methylphenoxy)-1-(3,3-difluoropyrrolidin-1-yl)ethanone
CID 171392217

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The IUPAC name of [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone (CID 171933210) is [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone is Nc1cc(C(=O)N2CCC(F)(F)C2)ccc1OCC(F)(F)F.
What is the InChIKey of [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is GNAZCOMGCXHXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N2O2/c14-12(15)3-4-20(6-12)11(21)8-1-2-10(9(19)5-8)22-7-13(16,17)18/h1-2,5H,3-4,6-7,19H2.
What are the key properties of [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 324.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 171933210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).