1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

C15H16ClF3N6O — CID 111800908

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCNc2nccc(C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C15H16ClF3N6O/c1-26-11-3-2-9(8-10(11)16)24-13(20)21-6-7-23-14-22-5-4-12(25-14)15(17,18)19/h2-5,8H,6-7H2,1H3,(H3,20,21,24)(H,22,23,25)
InChIKeyNJKDDSXZFGMKCP-UHFFFAOYSA-N
MW388.78 g/mol
LogP3.00
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 111800908) has the molecular formula C15H16ClF3N6O and a molecular weight of 388.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID111800908
Molecular FormulaC15H16ClF3N6O
Molecular Weight388.78 g/mol
Exact Mass388.10
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCNc2nccc(C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C15H16ClF3N6O/c1-26-11-3-2-9(8-10(11)16)24-13(20)21-6-7-23-14-22-5-4-12(25-14)15(17,18)19/h2-5,8H,6-7H2,1H3,(H3,20,21,24)(H,22,23,25)
InChIKeyNJKDDSXZFGMKCP-UHFFFAOYSA-N
XLogP3.00
TPSA97.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800902
1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111800929
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800912
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111079572
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
CID 111039356
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide
CID 111804941
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111812177

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (CID 111800908) is 1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is COc1ccc(N/C(N)=N/CCNc2nccc(C(F)(F)F)n2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is NJKDDSXZFGMKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N6O/c1-26-11-3-2-9(8-10(11)16)24-13(20)21-6-7-23-14-22-5-4-12(25-14)15(17,18)19/h2-5,8H,6-7H2,1H3,(H3,20,21,24)(H,22,23,25).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 388.78 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 111800908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).