1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H20ClF3IN3 — CID 109471550

IUPAC1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1Cl)NCCC(F)(F)F.I
InChIInChI=1S/C14H19ClF3N3.HI/c1-19-13(21-10-8-14(16,17)18)20-9-4-6-11-5-2-3-7-12(11)15;/h2-3,5,7H,4,6,8-10H2,1H3,(H2,19,20,21);1H
InChIKeyNIGLCTNMFXSNCF-UHFFFAOYSA-N
MW449.69 g/mol
LogP4.01
Rot. Bonds6

About 1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471550) has the molecular formula C14H20ClF3IN3 and a molecular weight of 449.69 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471550
Molecular FormulaC14H20ClF3IN3
Molecular Weight449.69 g/mol
Exact Mass449.03
IUPAC Name1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1Cl)NCCC(F)(F)F.I
InChIInChI=1S/C14H19ClF3N3.HI/c1-19-13(21-10-8-14(16,17)18)20-9-4-6-11-5-2-3-7-12(11)15;/h2-3,5,7H,4,6,8-10H2,1H3,(H2,19,20,21);1H
InChIKeyNIGLCTNMFXSNCF-UHFFFAOYSA-N
XLogP4.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-chlorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778388
1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine
CID 111547129
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760
1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111547423
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473164
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471348
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472519
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472012
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778467
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989750
1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111832737
1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
CID 110967304

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471550) is 1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCCc1ccccc1Cl)NCCC(F)(F)F.I.
What is the InChIKey of 1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is NIGLCTNMFXSNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3.HI/c1-19-13(21-10-8-14(16,17)18)20-9-4-6-11-5-2-3-7-12(11)15;/h2-3,5,7H,4,6,8-10H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 449.69 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).