2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate

C16H15F3N2O2 — CID 67774822

IUPAC2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate
SMILES[H]/N=C(\N)OCCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)12-3-7-14(8-4-12)23-13-5-1-11(2-6-13)9-10-22-15(20)21/h1-8H,9-10H2,(H3,20,21)
InChIKeyPBAPSSFNYKXWRR-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.95
Rot. Bonds5

About 2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate

2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate (PubChem CID 67774822) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate
PubChem CID67774822
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate
SMILES[H]/N=C(\N)OCCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)12-3-7-14(8-4-12)23-13-5-1-11(2-6-13)9-10-22-15(20)21/h1-8H,9-10H2,(H3,20,21)
InChIKeyPBAPSSFNYKXWRR-UHFFFAOYSA-N
XLogP3.95
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate (CID 67774822) is 2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate is [H]/N=C(\N)OCCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate?
The InChIKey is PBAPSSFNYKXWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c17-16(18,19)12-3-7-14(8-4-12)23-13-5-1-11(2-6-13)9-10-22-15(20)21/h1-8H,9-10H2,(H3,20,21).
What are the key properties of 2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate?
2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate has a molecular weight of 324.30 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate is sourced from PubChem (CID 67774822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).