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

C13H17ClF3N3 — CID 111984411

IUPAC1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC(C)c1ccccc1Cl
InChIInChI=1S/C13H17ClF3N3/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)
InChIKeyKFXIXJXNKRKLDK-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.52
Rot. Bonds4

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

1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111984411) has the molecular formula C13H17ClF3N3 and a molecular weight of 307.75 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111984411
Molecular FormulaC13H17ClF3N3
Molecular Weight307.75 g/mol
Exact Mass307.11
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC(C)c1ccccc1Cl
InChIInChI=1S/C13H17ClF3N3/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)
InChIKeyKFXIXJXNKRKLDK-UHFFFAOYSA-N
XLogP3.52
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111984411) is 1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NC(C)c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is KFXIXJXNKRKLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3/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-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 307.75 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111984411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).