3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide

C16H14ClF3N2O — CID 67775639

IUPAC3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide
SMILES[H]/N=C(\N)CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14ClF3N2O/c17-14-7-6-12(9-13(14)16(18,19)20)23-11-4-1-10(2-5-11)3-8-15(21)22/h1-2,4-7,9H,3,8H2,(H3,21,22)
InChIKeyPJAFCZUIPDHYJH-UHFFFAOYSA-N
MW342.75 g/mol
LogP5.02
Rot. Bonds5

About 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide

3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide (PubChem CID 67775639) has the molecular formula C16H14ClF3N2O and a molecular weight of 342.75 g/mol. Its IUPAC name is 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide.

Molecular Properties

Compound Name3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide
PubChem CID67775639
Molecular FormulaC16H14ClF3N2O
Molecular Weight342.75 g/mol
Exact Mass342.07
IUPAC Name3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide
SMILES[H]/N=C(\N)CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14ClF3N2O/c17-14-7-6-12(9-13(14)16(18,19)20)23-11-4-1-10(2-5-11)3-8-15(21)22/h1-2,4-7,9H,3,8H2,(H3,21,22)
InChIKeyPJAFCZUIPDHYJH-UHFFFAOYSA-N
XLogP5.02
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.75
LogP ≤ 55.02
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 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide?
The IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide (CID 67775639) is 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide.
What is the SMILES notation for 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide?
The canonical SMILES for 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide is [H]/N=C(\N)CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide?
The InChIKey is PJAFCZUIPDHYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O/c17-14-7-6-12(9-13(14)16(18,19)20)23-11-4-1-10(2-5-11)3-8-15(21)22/h1-2,4-7,9H,3,8H2,(H3,21,22).
What are the key properties of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide?
3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide has a molecular weight of 342.75 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide is sourced from PubChem (CID 67775639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).