2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine

C9H16F3IN4 — CID 137483603

IUPAC2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine
SMILESCCC(I)NC/C(=C\N/C(N)=N/C)C(F)(F)F
InChIInChI=1S/C9H16F3IN4/c1-3-7(13)16-4-6(9(10,11)12)5-17-8(14)15-2/h5,7,16H,3-4H2,1-2H3,(H3,14,15,17)/b6-5+
InChIKeyBXLHDWSFTKITQG-AATRIKPKSA-N
MW364.15 g/mol
LogP1.73
Rot. Bonds5

About 2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine

2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine (PubChem CID 137483603) has the molecular formula C9H16F3IN4 and a molecular weight of 364.15 g/mol. Its IUPAC name is 2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine
PubChem CID137483603
Molecular FormulaC9H16F3IN4
Molecular Weight364.15 g/mol
Exact Mass364.04
IUPAC Name2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine
SMILESCCC(I)NC/C(=C\N/C(N)=N/C)C(F)(F)F
InChIInChI=1S/C9H16F3IN4/c1-3-7(13)16-4-6(9(10,11)12)5-17-8(14)15-2/h5,7,16H,3-4H2,1-2H3,(H3,14,15,17)/b6-5+
InChIKeyBXLHDWSFTKITQG-AATRIKPKSA-N
XLogP1.73
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.15
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine?
The IUPAC name of 2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine (CID 137483603) is 2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine?
The canonical SMILES for 2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine is CCC(I)NC/C(=C\N/C(N)=N/C)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine?
The InChIKey is BXLHDWSFTKITQG-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16F3IN4/c1-3-7(13)16-4-6(9(10,11)12)5-17-8(14)15-2/h5,7,16H,3-4H2,1-2H3,(H3,14,15,17)/b6-5+.
What are the key properties of 2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine?
2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine has a molecular weight of 364.15 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine is sourced from PubChem (CID 137483603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).