1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H23F3IN3 — CID 111999914

IUPAC1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C16H22F3N3.HI/c1-2-20-14(21-11-10-16(17,18)19)22-12-15(8-9-15)13-6-4-3-5-7-13;/h3-7H,2,8-12H2,1H3,(H2,20,21,22);1H
InChIKeyAWLNRCDEKZUMCR-UHFFFAOYSA-N
MW441.28 g/mol
LogP3.84
Rot. Bonds6

About 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111999914) has the molecular formula C16H23F3IN3 and a molecular weight of 441.28 g/mol. Its IUPAC name is 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111999914
Molecular FormulaC16H23F3IN3
Molecular Weight441.28 g/mol
Exact Mass441.09
IUPAC Name1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C16H22F3N3.HI/c1-2-20-14(21-11-10-16(17,18)19)22-12-15(8-9-15)13-6-4-3-5-7-13;/h3-7H,2,8-12H2,1H3,(H2,20,21,22);1H
InChIKeyAWLNRCDEKZUMCR-UHFFFAOYSA-N
XLogP3.84
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 53.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474960
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855818
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine
CID 111848565
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-enylguanidine
CID 110982843
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111573533
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856253
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852539
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855145

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111999914) is 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is AWLNRCDEKZUMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3.HI/c1-2-20-14(21-11-10-16(17,18)19)22-12-15(8-9-15)13-6-4-3-5-7-13;/h3-7H,2,8-12H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 441.28 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111999914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).