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

C13H16F3N5O — CID 78092899

IUPACN'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESNC(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)
InChIKeyNGFUHJWVBKTNOE-UHFFFAOYSA-N
MW315.30 g/mol
LogP1.94
Rot. Bonds2

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

N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 78092899) has the molecular formula C13H16F3N5O and a molecular weight of 315.30 g/mol. Its IUPAC name is N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
PubChem CID78092899
Molecular FormulaC13H16F3N5O
Molecular Weight315.30 g/mol
Exact Mass315.13
IUPAC NameN'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESNC(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)
InChIKeyNGFUHJWVBKTNOE-UHFFFAOYSA-N
XLogP1.94
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.94
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]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171158004
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720633
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123271421
3-methyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123330653
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 156631545
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 172828470
N'-[N'-(4-methoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123407379
4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 118057191
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 123730024
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513643
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78093565

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide (CID 78092899) is N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide is NC(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCCC1.
What is the InChIKey of N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
The InChIKey is NGFUHJWVBKTNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20).
What are the key properties of N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide?
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 315.30 g/mol, XLogP of 1.94, 2 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]carbamimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 78092899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).