1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine

C16H21F4N3O — CID 119155661

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)cc1C(F)(F)F)NCC1CCCC1O
InChIInChI=1S/C16H21F4N3O/c1-21-15(23-9-11-3-2-4-14(11)24)22-8-10-5-6-12(17)7-13(10)16(18,19)20/h5-7,11,14,24H,2-4,8-9H2,1H3,(H2,21,22,23)
InChIKeyQWDIQECOYHTENF-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.67
Rot. Bonds4

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine (PubChem CID 119155661) has the molecular formula C16H21F4N3O and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
PubChem CID119155661
Molecular FormulaC16H21F4N3O
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)cc1C(F)(F)F)NCC1CCCC1O
InChIInChI=1S/C16H21F4N3O/c1-21-15(23-9-11-3-2-4-14(11)24)22-8-10-5-6-12(17)7-13(10)16(18,19)20/h5-7,11,14,24H,2-4,8-9H2,1H3,(H2,21,22,23)
InChIKeyQWDIQECOYHTENF-UHFFFAOYSA-N
XLogP2.67
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.67
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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111890208
N-tert-butyl-2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383052
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400716
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258585
1-(2-ethoxyethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889647
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368146
1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111223236
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889833
N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111889822
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111890219
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111889404
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407594

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine (CID 119155661) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(F)cc1C(F)(F)F)NCC1CCCC1O.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine?
The InChIKey is QWDIQECOYHTENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N3O/c1-21-15(23-9-11-3-2-4-14(11)24)22-8-10-5-6-12(17)7-13(10)16(18,19)20/h5-7,11,14,24H,2-4,8-9H2,1H3,(H2,21,22,23).
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine has a molecular weight of 347.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine is sourced from PubChem (CID 119155661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).