1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine

C16H17ClFN3O — CID 119160912

IUPAC1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccoc1)NC1CC1c1c(F)cccc1Cl
InChIInChI=1S/C16H17ClFN3O/c1-19-16(20-8-10-5-6-22-9-10)21-14-7-11(14)15-12(17)3-2-4-13(15)18/h2-6,9,11,14H,7-8H2,1H3,(H2,19,20,21)
InChIKeyWTXUCGRHTYFIIB-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.29
Rot. Bonds4

About 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine

1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine (PubChem CID 119160912) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine
PubChem CID119160912
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccoc1)NC1CC1c1c(F)cccc1Cl
InChIInChI=1S/C16H17ClFN3O/c1-19-16(20-8-10-5-6-22-9-10)21-14-7-11(14)15-12(17)3-2-4-13(15)18/h2-6,9,11,14H,7-8H2,1H3,(H2,19,20,21)
InChIKeyWTXUCGRHTYFIIB-UHFFFAOYSA-N
XLogP3.29
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111774262
1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111790104
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119146189
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797185
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111456383
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111774591
1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111792647
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111772305
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111798406
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111798307
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111794086
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109429498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine (CID 119160912) is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine is C/N=C(\NCc1ccoc1)NC1CC1c1c(F)cccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine?
The InChIKey is WTXUCGRHTYFIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c1-19-16(20-8-10-5-6-22-9-10)21-14-7-11(14)15-12(17)3-2-4-13(15)18/h2-6,9,11,14H,7-8H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine?
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine has a molecular weight of 321.78 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 119160912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).