1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C15H29F3N4 — CID 111638034

IUPAC1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCC(C)(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H29F3N4/c1-14(2,3)7-5-8-20-13(19-4)21-12-6-9-22(10-12)11-15(16,17)18/h12H,5-11H2,1-4H3,(H2,19,20,21)
InChIKeyVWGZXUOYCOCQSM-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.61
Rot. Bonds5

About 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111638034) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111638034
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC Name1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCC(C)(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H29F3N4/c1-14(2,3)7-5-8-20-13(19-4)21-12-6-9-22(10-12)11-15(16,17)18/h12H,5-11H2,1-4H3,(H2,19,20,21)
InChIKeyVWGZXUOYCOCQSM-UHFFFAOYSA-N
XLogP2.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(difluoromethyl)cyclopropyl]methyl]-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1H-1,3,5-triazine-2,6-diamine
CID 156220340
4-[(2,2-difluorocyclopropyl)methyl]-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1H-1,3,5-triazine-2,6-diamine
CID 156220344
4-[[1-(fluoromethyl)cyclopropyl]methyl]-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1H-1,3,5-triazine-2,6-diamine
CID 156220352
4-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1H-1,3,5-triazine-2,6-diamine
CID 156220353
2-Methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 84584165
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214100
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214101
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376111
N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide
CID 109452103
N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide
CID 109453691
N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide
CID 109453692
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109468598

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111638034) is 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCCCC(C)(C)C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is VWGZXUOYCOCQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-14(2,3)7-5-8-20-13(19-4)21-12-6-9-22(10-12)11-15(16,17)18/h12H,5-11H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 322.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111638034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).