3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide

C15H23F2N5 — CID 176541394

IUPAC3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(/N/C(N)=N/C1C=CC=CC1CCC)N1CCC(F)(F)C1
InChIInChI=1S/C15H23F2N5/c1-2-5-11-6-3-4-7-12(11)20-13(18)21-14(19)22-9-8-15(16,17)10-22/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H4,18,19,20,21)
InChIKeyDAEQUWWTYHBPIQ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.08
Rot. Bonds3

About 3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide

3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 176541394) has the molecular formula C15H23F2N5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide
PubChem CID176541394
Molecular FormulaC15H23F2N5
Molecular Weight311.38 g/mol
Exact Mass311.19
IUPAC Name3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(/N/C(N)=N/C1C=CC=CC1CCC)N1CCC(F)(F)C1
InChIInChI=1S/C15H23F2N5/c1-2-5-11-6-3-4-7-12(11)20-13(18)21-14(19)22-9-8-15(16,17)10-22/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H4,18,19,20,21)
InChIKeyDAEQUWWTYHBPIQ-UHFFFAOYSA-N
XLogP2.08
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.08
H-Bond Donors ≤ 53
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'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride
CID 176542819
3,3-difluoropyrrolidine-1-carboximidamide
CID 121200791
N'-cyclopropyl-3,3-difluoropyrrolidine-1-carboximidamide
CID 130690545
1-carbamimidoyl-2-(3,3-difluorocyclobutyl)guanidine
CID 176530591
1-carbamimidoyl-2-(1-ethylpiperidin-4-yl)guanidine
CID 176546957
N-(N'-methylcarbamimidoyl)piperidine-1-carboximidamide;hydrochloride
CID 176523223
3,3-difluoro-N-propylpyrrolidine-1-carboxamide;ethane
CID 164555762
N-(N'-dodecylcarbamimidoyl)-4-methylpiperazine-1-carboximidamide;hydrochloride
CID 176533213
N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide
CID 176525516
N-[1-(3,3-difluoropyrrolidin-1-yl)ethenyl]propan-2-amine
CID 118390755
(3,3-difluoropyrrolidin-1-yl)-(4-ethyl-5-propylthiophen-2-yl)methanone
CID 155572084
2-[1-[(4-propylpiperidin-1-yl)methyl]cyclopropyl]ethanimidamide
CID 65492946

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide (CID 176541394) is 3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide is [H]/N=C(/N/C(N)=N/C1C=CC=CC1CCC)N1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide?
The InChIKey is DAEQUWWTYHBPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N5/c1-2-5-11-6-3-4-7-12(11)20-13(18)21-14(19)22-9-8-15(16,17)10-22/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H4,18,19,20,21).
What are the key properties of 3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide?
3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 311.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[N'-(6-propylcyclohexa-2,4-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 176541394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).