1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine

C13H19F3N4O — CID 116514677

IUPAC1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
SMILESCOCC(C)/N=C(\NN)Nc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N4O/c1-8-4-5-10(6-11(8)13(14,15)16)19-12(20-17)18-9(2)7-21-3/h4-6,9H,7,17H2,1-3H3,(H2,18,19,20)
InChIKeyNFZJKJUJRIHTNH-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.28
Rot. Bonds4

About 1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine

1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine (PubChem CID 116514677) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
PubChem CID116514677
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
SMILESCOCC(C)/N=C(\NN)Nc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N4O/c1-8-4-5-10(6-11(8)13(14,15)16)19-12(20-17)18-9(2)7-21-3/h4-6,9H,7,17H2,1-3H3,(H2,18,19,20)
InChIKeyNFZJKJUJRIHTNH-UHFFFAOYSA-N
XLogP2.28
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(4-methoxy-3-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine
CID 116513815
1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine
CID 116516443
1-amino-2-(1-methoxypropan-2-yl)-3-naphthalen-2-ylguanidine
CID 116514097
1-amino-2-(1-methoxypropan-2-yl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 116512716
1-amino-2-(1-methoxypropan-2-yl)-3-(5-methyl-3-pyridinyl)guanidine
CID 107587201
1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
CID 115576135
1-amino-2-(1-methoxypropan-2-yl)-3-(4-propoxyphenyl)guanidine
CID 116513645
1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine
CID 116513750
1-amino-3-(2-bromo-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine
CID 104883481
2-methyl-1-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
CID 62381123
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
1-amino-2-(1-methoxypropan-2-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 116511756

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine (CID 116514677) is 1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine is COCC(C)/N=C(\NN)Nc1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of 1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is NFZJKJUJRIHTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-8-4-5-10(6-11(8)13(14,15)16)19-12(20-17)18-9(2)7-21-3/h4-6,9H,7,17H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine?
1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 304.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 116514677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).