N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide

C14H17ClF3N5O — CID 142720639

IUPACN'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
SMILESN/C(=N/C(N)=N/c1ccc(Cl)c(OC(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C14H17ClF3N5O/c15-10-5-4-9(8-11(10)24-14(16,17)18)21-12(19)22-13(20)23-6-2-1-3-7-23/h4-5,8H,1-3,6-7H2,(H4,19,20,21,22)
InChIKeyJJMHJVDBCPFXEF-UHFFFAOYSA-N
MW363.77 g/mol
LogP2.99
Rot. Bonds2

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

N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide (PubChem CID 142720639) has the molecular formula C14H17ClF3N5O and a molecular weight of 363.77 g/mol. Its IUPAC name is N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
PubChem CID142720639
Molecular FormulaC14H17ClF3N5O
Molecular Weight363.77 g/mol
Exact Mass363.11
IUPAC NameN'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
SMILESN/C(=N/C(N)=N/c1ccc(Cl)c(OC(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C14H17ClF3N5O/c15-10-5-4-9(8-11(10)24-14(16,17)18)21-12(19)22-13(20)23-6-2-1-3-7-23/h4-5,8H,1-3,6-7H2,(H4,19,20,21,22)
InChIKeyJJMHJVDBCPFXEF-UHFFFAOYSA-N
XLogP2.99
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide?
The IUPAC name of N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide (CID 142720639) is N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide is N/C(=N/C(N)=N/c1ccc(Cl)c(OC(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide?
The InChIKey is JJMHJVDBCPFXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N5O/c15-10-5-4-9(8-11(10)24-14(16,17)18)21-12(19)22-13(20)23-6-2-1-3-7-23/h4-5,8H,1-3,6-7H2,(H4,19,20,21,22).
What are the key properties of N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide?
N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide has a molecular weight of 363.77 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[4-chloro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide is sourced from PubChem (CID 142720639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).