1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine

C17H17ClF3N3O — CID 67775141

IUPAC1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H17ClF3N3O/c1-24(16(22)23)9-8-11-2-4-12(5-3-11)25-13-6-7-15(18)14(10-13)17(19,20)21/h2-7,10H,8-9H2,1H3,(H3,22,23)
InChIKeyLBMPRHLMADSISM-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.52
Rot. Bonds5

About 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine

1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine (PubChem CID 67775141) has the molecular formula C17H17ClF3N3O and a molecular weight of 371.79 g/mol. Its IUPAC name is 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine
PubChem CID67775141
Molecular FormulaC17H17ClF3N3O
Molecular Weight371.79 g/mol
Exact Mass371.10
IUPAC Name1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H17ClF3N3O/c1-24(16(22)23)9-8-11-2-4-12(5-3-11)25-13-6-7-15(18)14(10-13)17(19,20)21/h2-7,10H,8-9H2,1H3,(H3,22,23)
InChIKeyLBMPRHLMADSISM-UHFFFAOYSA-N
XLogP4.52
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine?
The IUPAC name of 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine (CID 67775141) is 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine.
What is the SMILES notation for 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine?
The canonical SMILES for 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine is [H]/N=C(\N)N(C)CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine?
The InChIKey is LBMPRHLMADSISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O/c1-24(16(22)23)9-8-11-2-4-12(5-3-11)25-13-6-7-15(18)14(10-13)17(19,20)21/h2-7,10H,8-9H2,1H3,(H3,22,23).
What are the key properties of 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine?
1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine has a molecular weight of 371.79 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1-methylguanidine is sourced from PubChem (CID 67775141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).