N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide

C17H18F3N3O — CID 164616258

IUPACN'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\CCC(O)c1ccccc1N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)12-7-5-11(6-8-12)16(22)23-10-9-15(24)13-3-1-2-4-14(13)21/h1-8,15,24H,9-10,21H2,(H2,22,23)
InChIKeyYATQPVGTLRQYIG-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.12
Rot. Bonds5

About N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide

N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide (PubChem CID 164616258) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide
PubChem CID164616258
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC NameN'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\CCC(O)c1ccccc1N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)12-7-5-11(6-8-12)16(22)23-10-9-15(24)13-3-1-2-4-14(13)21/h1-8,15,24H,9-10,21H2,(H2,22,23)
InChIKeyYATQPVGTLRQYIG-UHFFFAOYSA-N
XLogP3.12
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide (CID 164616258) is N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide is N/C(=N\CCC(O)c1ccccc1N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is YATQPVGTLRQYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c18-17(19,20)12-7-5-11(6-8-12)16(22)23-10-9-15(24)13-3-1-2-4-14(13)21/h1-8,15,24H,9-10,21H2,(H2,22,23).
What are the key properties of N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide?
N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 337.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-aminophenyl)-3-hydroxypropyl]-4-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 164616258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).