4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide

C14H15F6N5O — CID 154018231

IUPAC4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
SMILESNC(=N/C(N)=N/c1ccc(OC(F)(F)F)c(F)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C14H15F6N5O/c15-9-7-8(1-2-10(9)26-14(18,19)20)23-11(21)24-12(22)25-5-3-13(16,17)4-6-25/h1-2,7H,3-6H2,(H4,21,22,23,24)
InChIKeyHPZSPVXRGADMPT-UHFFFAOYSA-N
MW383.30 g/mol
LogP2.72
Rot. Bonds2

About 4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide

4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide (PubChem CID 154018231) has the molecular formula C14H15F6N5O and a molecular weight of 383.30 g/mol. Its IUPAC name is 4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
PubChem CID154018231
Molecular FormulaC14H15F6N5O
Molecular Weight383.30 g/mol
Exact Mass383.12
IUPAC Name4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
SMILESNC(=N/C(N)=N/c1ccc(OC(F)(F)F)c(F)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C14H15F6N5O/c15-9-7-8(1-2-10(9)26-14(18,19)20)23-11(21)24-12(22)25-5-3-13(16,17)4-6-25/h1-2,7H,3-6H2,(H4,21,22,23,24)
InChIKeyHPZSPVXRGADMPT-UHFFFAOYSA-N
XLogP2.72
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.72
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

4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123271421
N'-[N'-[4-fluoro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 90246374
N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide
CID 86343735
N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720639
N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 78093074
4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide
CID 154494491
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78092899
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
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'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 156631545
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 172828470

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide?
The IUPAC name of 4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide (CID 154018231) is 4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide?
The canonical SMILES for 4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide is NC(=N/C(N)=N/c1ccc(OC(F)(F)F)c(F)c1)N1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide?
The InChIKey is HPZSPVXRGADMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6N5O/c15-9-7-8(1-2-10(9)26-14(18,19)20)23-11(21)24-12(22)25-5-3-13(16,17)4-6-25/h1-2,7H,3-6H2,(H4,21,22,23,24).
What are the key properties of 4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide?
4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide has a molecular weight of 383.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide is sourced from PubChem (CID 154018231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).