1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C16H22F3N3 — CID 111604703

IUPAC1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCC1CC1
InChIInChI=1S/C16H22F3N3/c1-2-20-15(21-10-9-12-3-4-12)22-11-13-5-7-14(8-6-13)16(17,18)19/h5-8,12H,2-4,9-11H2,1H3,(H2,20,21,22)
InChIKeyOENMMQCMUTZHPC-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.56
Rot. Bonds6

About 1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111604703) has the molecular formula C16H22F3N3 and a molecular weight of 313.37 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111604703
Molecular FormulaC16H22F3N3
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC Name1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCC1CC1
InChIInChI=1S/C16H22F3N3/c1-2-20-15(21-10-9-12-3-4-12)22-11-13-5-7-14(8-6-13)16(17,18)19/h5-8,12H,2-4,9-11H2,1H3,(H2,20,21,22)
InChIKeyOENMMQCMUTZHPC-UHFFFAOYSA-N
XLogP3.56
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.56
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

1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420688
2-benzyl-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604528
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111420471
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769435
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111783663
1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420597
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
1-cyclopentyl-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990048
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111986014
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111646472
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111783136

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111604703) is 1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCC1CC1.
What is the InChIKey of 1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is OENMMQCMUTZHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3/c1-2-20-15(21-10-9-12-3-4-12)22-11-13-5-7-14(8-6-13)16(17,18)19/h5-8,12H,2-4,9-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 313.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111604703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).