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

C16H14ClF3N2O2 — CID 67775904

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate
SMILES[H]/N=C(\N)OCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14ClF3N2O2/c17-14-6-5-12(9-13(14)16(18,19)20)24-11-3-1-10(2-4-11)7-8-23-15(21)22/h1-6,9H,7-8H2,(H3,21,22)
InChIKeySNBIEAOOVLXEDG-UHFFFAOYSA-N
MW358.75 g/mol
LogP4.60
Rot. Bonds5

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

2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate (PubChem CID 67775904) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate
PubChem CID67775904
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate
SMILES[H]/N=C(\N)OCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14ClF3N2O2/c17-14-6-5-12(9-13(14)16(18,19)20)24-11-3-1-10(2-4-11)7-8-23-15(21)22/h1-6,9H,7-8H2,(H3,21,22)
InChIKeySNBIEAOOVLXEDG-UHFFFAOYSA-N
XLogP4.60
TPSA68.33 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 ≤ 54.60
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]phenyl]ethyl carbamimidate?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate (CID 67775904) is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate is [H]/N=C(\N)OCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate?
The InChIKey is SNBIEAOOVLXEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c17-14-6-5-12(9-13(14)16(18,19)20)24-11-3-1-10(2-4-11)7-8-23-15(21)22/h1-6,9H,7-8H2,(H3,21,22).
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate?
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl carbamimidate has a molecular weight of 358.75 g/mol, XLogP of 4.60, 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]phenyl]ethyl carbamimidate is sourced from PubChem (CID 67775904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).