1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C12H14BrF4N3 — CID 109474589

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C12H14BrF4N3/c1-18-11(19-3-2-12(15,16)17)20-7-8-4-9(13)6-10(14)5-8/h4-6H,2-3,7H2,1H3,(H2,18,19,20)
InChIKeyDVGQTCBYKAVOMQ-UHFFFAOYSA-N
MW356.16 g/mol
LogP3.21
Rot. Bonds4

About 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474589) has the molecular formula C12H14BrF4N3 and a molecular weight of 356.16 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474589
Molecular FormulaC12H14BrF4N3
Molecular Weight356.16 g/mol
Exact Mass355.03
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C12H14BrF4N3/c1-18-11(19-3-2-12(15,16)17)20-7-8-4-9(13)6-10(14)5-8/h4-6H,2-3,7H2,1H3,(H2,18,19,20)
InChIKeyDVGQTCBYKAVOMQ-UHFFFAOYSA-N
XLogP3.21
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 53.21
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-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474037
1-[(3-bromo-5-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650752
1-[(3-bromo-5-fluorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202501
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471628
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474106
1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954086
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472827
1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119151554
1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111878711
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111999949
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471175

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109474589) is 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is DVGQTCBYKAVOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF4N3/c1-18-11(19-3-2-12(15,16)17)20-7-8-4-9(13)6-10(14)5-8/h4-6H,2-3,7H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 356.16 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).