1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C13H17BrF3N3 — CID 111984491

IUPAC1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC(C)c1ccccc1Br
InChIInChI=1S/C13H17BrF3N3/c1-9(10-5-3-4-6-11(10)14)20-12(18-2)19-8-7-13(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,19,20)
InChIKeyHJTKZMXUKCDHQX-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.63
Rot. Bonds4

About 1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111984491) has the molecular formula C13H17BrF3N3 and a molecular weight of 352.20 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111984491
Molecular FormulaC13H17BrF3N3
Molecular Weight352.20 g/mol
Exact Mass351.06
IUPAC Name1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC(C)c1ccccc1Br
InChIInChI=1S/C13H17BrF3N3/c1-9(10-5-3-4-6-11(10)14)20-12(18-2)19-8-7-13(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,19,20)
InChIKeyHJTKZMXUKCDHQX-UHFFFAOYSA-N
XLogP3.63
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.63
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

2-[(2-Bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 75511951
1-[(2-Bromophenyl)methyl]-1,2,3-trimethylguanidine
CID 111275711
N-(2,2,2-trifluoro-1-phenylethyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 20552316
N-[2-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 25032422
2-[(3-Bromophenyl)methyl]-1-cyano-3-(2-fluoroethyl)guanidine
CID 59823866
1-[2-(3-Bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine
CID 59823886
6-(4-Bromophenyl)-4-(trifluoromethyl)-1,4-dihydropyrimidine
CID 69076646
1-(2-bromo-4-fluorophenyl)-1-N'-[1-(2-bromo-4-fluorophenyl)ethyl]ethane-1,1-diamine
CID 70269605
1-(2-bromo-4-fluorophenyl)-N-methylethanamine
CID 84736292
1-(2-bromo-5-fluorophenyl)-N-methylethanamine
CID 84736293
N-(1-(2-Bromo-4-fluorophenyl)ethyl)-2,2-difluoroethanamine
CID 86640661
2-[(3-Bromophenyl)methyl]-1-(2-fluoroethyl)guanidine
CID 117684327

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111984491) is 1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NC(C)c1ccccc1Br.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is HJTKZMXUKCDHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N3/c1-9(10-5-3-4-6-11(10)14)20-12(18-2)19-8-7-13(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 352.20 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111984491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).