1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine

C16H19F4N3 — CID 122082045

IUPAC1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1)NC1CC1
InChIInChI=1S/C16H19F4N3/c1-21-14(23-13-2-3-13)22-9-15(4-5-15)10-6-11(16(18,19)20)8-12(17)7-10/h6-8,13H,2-5,9H2,1H3,(H2,21,22,23)
InChIKeyLOWISUPDGOFHTP-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.20
Rot. Bonds4

About 1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine

1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine (PubChem CID 122082045) has the molecular formula C16H19F4N3 and a molecular weight of 329.34 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine
PubChem CID122082045
Molecular FormulaC16H19F4N3
Molecular Weight329.34 g/mol
Exact Mass329.15
IUPAC Name1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1)NC1CC1
InChIInChI=1S/C16H19F4N3/c1-21-14(23-13-2-3-13)22-9-15(4-5-15)10-6-11(16(18,19)20)8-12(17)7-10/h6-8,13H,2-5,9H2,1H3,(H2,21,22,23)
InChIKeyLOWISUPDGOFHTP-UHFFFAOYSA-N
XLogP3.20
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.20
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-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110934549
1-cyclopropyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 110934408
1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 122095523
1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638534
(3R)-N-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]oxolane-3-carboxamide
CID 99826674
1-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-cyclopentyl-2-methylguanidine
CID 111771280
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916053
[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 75509980
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111572747
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916052
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111138889

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine?
The IUPAC name of 1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine (CID 122082045) is 1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine is C/N=C(/NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine?
The InChIKey is LOWISUPDGOFHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N3/c1-21-14(23-13-2-3-13)22-9-15(4-5-15)10-6-11(16(18,19)20)8-12(17)7-10/h6-8,13H,2-5,9H2,1H3,(H2,21,22,23).
What are the key properties of 1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine?
1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine has a molecular weight of 329.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine is sourced from PubChem (CID 122082045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).