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

C13H18ClF3IN3 — CID 111984418

IUPAC1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NC(C)c1cccc(Cl)c1.I
InChIInChI=1S/C13H17ClF3N3.HI/c1-9(10-4-3-5-11(14)8-10)20-12(18-2)19-7-6-13(15,16)17;/h3-5,8-9H,6-7H2,1-2H3,(H2,18,19,20);1H
InChIKeyMVFCFSNMEZZFBT-UHFFFAOYSA-N
MW435.66 g/mol
LogP4.14
Rot. Bonds4

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

1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111984418) has the molecular formula C13H18ClF3IN3 and a molecular weight of 435.66 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111984418
Molecular FormulaC13H18ClF3IN3
Molecular Weight435.66 g/mol
Exact Mass435.02
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NC(C)c1cccc(Cl)c1.I
InChIInChI=1S/C13H17ClF3N3.HI/c1-9(10-4-3-5-11(14)8-10)20-12(18-2)19-7-6-13(15,16)17;/h3-5,8-9H,6-7H2,1-2H3,(H2,18,19,20);1H
InChIKeyMVFCFSNMEZZFBT-UHFFFAOYSA-N
XLogP4.14
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 54.14
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-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760
2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111324103
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111984484
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472332
1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515440
1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984491
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988222
1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47134201
1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111319660
2-methyl-1-(3-methylbutan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111983658
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81372262
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949000

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111984418) is 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NC(C)c1cccc(Cl)c1.I.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is MVFCFSNMEZZFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3.HI/c1-9(10-4-3-5-11(14)8-10)20-12(18-2)19-7-6-13(15,16)17;/h3-5,8-9H,6-7H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 435.66 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111984418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).