2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C15H14ClF3N4O — CID 111598126

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(Cl)nc1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14ClF3N4O/c16-13-6-3-11(8-21-13)9-23-14(20)22-7-10-1-4-12(5-2-10)24-15(17,18)19/h1-6,8H,7,9H2,(H3,20,22,23)
InChIKeyUCMKSMHGPUHXLY-UHFFFAOYSA-N
MW358.75 g/mol
LogP3.24
Rot. Bonds5

About 2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111598126) has the molecular formula C15H14ClF3N4O and a molecular weight of 358.75 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111598126
Molecular FormulaC15H14ClF3N4O
Molecular Weight358.75 g/mol
Exact Mass358.08
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(Cl)nc1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14ClF3N4O/c16-13-6-3-11(8-21-13)9-23-14(20)22-7-10-1-4-12(5-2-10)24-15(17,18)19/h1-6,8H,7,9H2,(H3,20,22,23)
InChIKeyUCMKSMHGPUHXLY-UHFFFAOYSA-N
XLogP3.24
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111598126) is 2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(Cl)nc1)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is UCMKSMHGPUHXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O/c16-13-6-3-11(8-21-13)9-23-14(20)22-7-10-1-4-12(5-2-10)24-15(17,18)19/h1-6,8H,7,9H2,(H3,20,22,23).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 358.75 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111598126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).