N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide

C14H18F3N5O — CID 71513643

IUPACN'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESNC(=N\Cc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1
InChIInChI=1S/C14H18F3N5O/c15-14(16,17)23-11-5-3-10(4-6-11)9-20-12(18)21-13(19)22-7-1-2-8-22/h3-6H,1-2,7-9H2,(H4,18,19,20,21)
InChIKeyMTEXLPKIYJRGCW-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.81
Rot. Bonds3

About N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide

N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 71513643) has the molecular formula C14H18F3N5O and a molecular weight of 329.33 g/mol. Its IUPAC name is N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
PubChem CID71513643
Molecular FormulaC14H18F3N5O
Molecular Weight329.33 g/mol
Exact Mass329.15
IUPAC NameN'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESNC(=N\Cc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1
InChIInChI=1S/C14H18F3N5O/c15-14(16,17)23-11-5-3-10(4-6-11)9-20-12(18)21-13(19)22-7-1-2-8-22/h3-6H,1-2,7-9H2,(H4,18,19,20,21)
InChIKeyMTEXLPKIYJRGCW-UHFFFAOYSA-N
XLogP1.81
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78093565
3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142722397
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513641
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78092899
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171158004
N'-[N'-[(4-bromophenyl)methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513636
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720633
N'-[N'-[(4-methylphenyl)methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513423
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride
CID 142720634
2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 139746208
1-(2-oxo-2-piperidin-1-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598752

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide (CID 71513643) is N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide is NC(=N\Cc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1.
What is the InChIKey of N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The InChIKey is MTEXLPKIYJRGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O/c15-14(16,17)23-11-5-3-10(4-6-11)9-20-12(18)21-13(19)22-7-1-2-8-22/h3-6H,1-2,7-9H2,(H4,18,19,20,21).
What are the key properties of N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 329.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 71513643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).