1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C15H19ClF3N3 — CID 109473075

IUPAC1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClF3N3/c1-20-13(21-9-8-15(17,18)19)22-10-14(6-7-14)11-2-4-12(16)5-3-11/h2-5H,6-10H2,1H3,(H2,20,21,22)
InChIKeyAWCBZCGHVOVRPE-UHFFFAOYSA-N
MW333.79 g/mol
LogP3.49
Rot. Bonds5

About 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473075) has the molecular formula C15H19ClF3N3 and a molecular weight of 333.79 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473075
Molecular FormulaC15H19ClF3N3
Molecular Weight333.79 g/mol
Exact Mass333.12
IUPAC Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClF3N3/c1-20-13(21-9-8-15(17,18)19)22-10-14(6-7-14)11-2-4-12(16)5-3-11/h2-5H,6-10H2,1H3,(H2,20,21,22)
InChIKeyAWCBZCGHVOVRPE-UHFFFAOYSA-N
XLogP3.49
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 53.49
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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Related Compounds

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988222
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471903
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987512
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687944
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471275
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472605
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-propylguanidine
CID 111228209
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916053
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916052
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945221
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474784
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 110935484

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109473075) is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is AWCBZCGHVOVRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3/c1-20-13(21-9-8-15(17,18)19)22-10-14(6-7-14)11-2-4-12(16)5-3-11/h2-5H,6-10H2,1H3,(H2,20,21,22).
What are the key properties of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 333.79 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).