2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate

C16H13ClF4N2O2 — CID 67775567

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate
SMILES[H]/N=C(\N)OCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C16H13ClF4N2O2/c17-12-3-2-10(8-11(12)16(19,20)21)25-14-4-1-9(7-13(14)18)5-6-24-15(22)23/h1-4,7-8H,5-6H2,(H3,22,23)
InChIKeyZICROGFTXPNELO-UHFFFAOYSA-N
MW376.74 g/mol
LogP4.74
Rot. Bonds5

About 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate

2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate (PubChem CID 67775567) has the molecular formula C16H13ClF4N2O2 and a molecular weight of 376.74 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate
PubChem CID67775567
Molecular FormulaC16H13ClF4N2O2
Molecular Weight376.74 g/mol
Exact Mass376.06
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate
SMILES[H]/N=C(\N)OCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C16H13ClF4N2O2/c17-12-3-2-10(8-11(12)16(19,20)21)25-14-4-1-9(7-13(14)18)5-6-24-15(22)23/h1-4,7-8H,5-6H2,(H3,22,23)
InChIKeyZICROGFTXPNELO-UHFFFAOYSA-N
XLogP4.74
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.74
LogP ≤ 54.74
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-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate (CID 67775567) is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate is [H]/N=C(\N)OCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate?
The InChIKey is ZICROGFTXPNELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O2/c17-12-3-2-10(8-11(12)16(19,20)21)25-14-4-1-9(7-13(14)18)5-6-24-15(22)23/h1-4,7-8H,5-6H2,(H3,22,23).
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate?
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate has a molecular weight of 376.74 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethyl carbamimidate is sourced from PubChem (CID 67775567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).