1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine

C12H16F4N4O — CID 116513750

IUPAC1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine
SMILESCOCCC/N=C(\NN)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H16F4N4O/c1-21-6-2-5-18-11(20-17)19-8-3-4-10(13)9(7-8)12(14,15)16/h3-4,7H,2,5-6,17H2,1H3,(H2,18,19,20)
InChIKeyPBVPSFPIXMCWSS-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.11
Rot. Bonds5

About 1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine

1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine (PubChem CID 116513750) has the molecular formula C12H16F4N4O and a molecular weight of 308.28 g/mol. Its IUPAC name is 1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine
PubChem CID116513750
Molecular FormulaC12H16F4N4O
Molecular Weight308.28 g/mol
Exact Mass308.13
IUPAC Name1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine
SMILESCOCCC/N=C(\NN)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H16F4N4O/c1-21-6-2-5-18-11(20-17)19-8-3-4-10(13)9(7-8)12(14,15)16/h3-4,7H,2,5-6,17H2,1H3,(H2,18,19,20)
InChIKeyPBVPSFPIXMCWSS-UHFFFAOYSA-N
XLogP2.11
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-fluoro-4-methoxyphenyl)-2-(3-methoxypropyl)guanidine
CID 116513187
1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine
CID 116511165
1-amino-3-(3-bromo-4-chlorophenyl)-2-(3-methoxypropyl)guanidine
CID 116515767
1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116511292
1-amino-3-(2,5-dichlorophenyl)-2-(3-methoxypropyl)guanidine
CID 116511445
1-amino-2-(3-methoxypropyl)-3-pyrimidin-5-ylguanidine
CID 107590564
1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine
CID 107581236
1-amino-3-(3,4-difluorophenyl)-2-propylguanidine
CID 116512257
1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
CID 116514677
1-amino-3-(4-chloro-2-fluorophenyl)-2-(2-methoxyethyl)guanidine
CID 116514806
1-amino-3-(3,4-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512602
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine?
The IUPAC name of 1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine (CID 116513750) is 1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine.
What is the SMILES notation for 1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine?
The canonical SMILES for 1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine is COCCC/N=C(\NN)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine?
The InChIKey is PBVPSFPIXMCWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N4O/c1-21-6-2-5-18-11(20-17)19-8-3-4-10(13)9(7-8)12(14,15)16/h3-4,7H,2,5-6,17H2,1H3,(H2,18,19,20).
What are the key properties of 1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine?
1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine has a molecular weight of 308.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine is sourced from PubChem (CID 116513750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).