1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C18H22F3N3 — CID 109497774

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H22F3N3/c1-4-5-6-13-24(3)17(22-2)23-12-8-10-15-9-7-11-16(14-15)18(19,20)21/h4,7,9,11,14H,1,5-6,12-13H2,2-3H3,(H,22,23)
InChIKeyKTMDZWFAYYVIHH-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.53
Rot. Bonds5

About 1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 109497774) has the molecular formula C18H22F3N3 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID109497774
Molecular FormulaC18H22F3N3
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H22F3N3/c1-4-5-6-13-24(3)17(22-2)23-12-8-10-15-9-7-11-16(14-15)18(19,20)21/h4,7,9,11,14H,1,5-6,12-13H2,2-3H3,(H,22,23)
InChIKeyKTMDZWFAYYVIHH-UHFFFAOYSA-N
XLogP3.53
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 109498393
N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110043843
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111987751
1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene
CID 166522965
N',4-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide
CID 111980027
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111754931
2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111548151
1,2-dimethyl-1-pent-4-enyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109496134
2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111867119
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111800368
2-(N-methylanilino)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 32735659

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 109497774) is 1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is C=CCCCN(C)/C(=N\C)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is KTMDZWFAYYVIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3/c1-4-5-6-13-24(3)17(22-2)23-12-8-10-15-9-7-11-16(14-15)18(19,20)21/h4,7,9,11,14H,1,5-6,12-13H2,2-3H3,(H,22,23).
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 337.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 109497774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).