3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide

C14H18F3N3O — CID 103369390

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide
SMILESN/C(=N/O)C(CN1CCC(c2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)12(13(18)19-21)9-20-7-6-11(8-20)10-4-2-1-3-5-10/h1-5,11-12,21H,6-9H2,(H2,18,19)
InChIKeyCRCPKQLJIFFQHD-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.40
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide (PubChem CID 103369390) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide
PubChem CID103369390
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide
SMILESN/C(=N/O)C(CN1CCC(c2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)12(13(18)19-21)9-20-7-6-11(8-20)10-4-2-1-3-5-10/h1-5,11-12,21H,6-9H2,(H2,18,19)
InChIKeyCRCPKQLJIFFQHD-UHFFFAOYSA-N
XLogP2.40
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]propanimidamide
CID 103369423
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 94824860
2-amino-3-(3-phenylpyrrolidin-1-yl)propanenitrile
CID 62131596
(2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 124770147
2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide
CID 65248920
2-(ethylamino)-3-(3-phenylpyrrolidin-1-yl)propanamide
CID 62132324
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanimidamide
CID 103369265
1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane
CID 67642136
N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide
CID 76936501
2-methyl-3-(3-phenylpyrrolidin-1-yl)propanenitrile
CID 62131750
(1S)-1-(2,5-difluorophenyl)-2-[(3S)-3-phenylpyrrolidin-1-yl]ethanol
CID 100851245
N'-hydroxy-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-phenylpropanimidamide
CID 102958325

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide (CID 103369390) is 3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide is N/C(=N/O)C(CN1CCC(c2ccccc2)C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide?
The InChIKey is CRCPKQLJIFFQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)12(13(18)19-21)9-20-7-6-11(8-20)10-4-2-1-3-5-10/h1-5,11-12,21H,6-9H2,(H2,18,19).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide has a molecular weight of 301.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(3-phenylpyrrolidin-1-yl)methyl]propanimidamide is sourced from PubChem (CID 103369390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).