N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide

C15H19F4N5 — CID 142722401

IUPACN'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N\C(N)=N\c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C15H19F4N5/c1-9-3-2-6-24(8-9)14(21)23-13(20)22-10-4-5-11(12(16)7-10)15(17,18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H4,20,21,22,23)
InChIKeyQBKGLKZAUKBGHN-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.84
Rot. Bonds1

About N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide

N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 142722401) has the molecular formula C15H19F4N5 and a molecular weight of 345.34 g/mol. Its IUPAC name is N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide
PubChem CID142722401
Molecular FormulaC15H19F4N5
Molecular Weight345.34 g/mol
Exact Mass345.16
IUPAC NameN'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N\C(N)=N\c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C15H19F4N5/c1-9-3-2-6-24(8-9)14(21)23-13(20)22-10-4-5-11(12(16)7-10)15(17,18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H4,20,21,22,23)
InChIKeyQBKGLKZAUKBGHN-UHFFFAOYSA-N
XLogP2.84
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 78321874
N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 123850399
N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide
CID 78321574
N'-[N'-(4-fluorophenyl)carbamimidoyl]-3-methylpiperidine-1-carboximidamide;dihydrochloride
CID 142722417
N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-3,5-dimethylpiperidine-1-carboximidamide;hydrochloride
CID 162307887
3-methyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123330653
N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride
CID 169428657
4-methyl-N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 158782554
N'-[N'-[4-fluoro-3-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 90246374
N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 172724102
3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142722397
N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide;hydrochloride
CID 158187066

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide (CID 142722401) is N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide is CC1CCCN(/C(N)=N\C(N)=N\c2ccc(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is QBKGLKZAUKBGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N5/c1-9-3-2-6-24(8-9)14(21)23-13(20)22-10-4-5-11(12(16)7-10)15(17,18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H4,20,21,22,23).
What are the key properties of N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide?
N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 345.34 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 142722401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).