N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine

C18H18F3NO2 — CID 57144487

IUPACN-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine
SMILESCC=C(NOCC)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3NO2/c1-3-17(22-23-4-2)13-5-9-15(10-6-13)24-16-11-7-14(8-12-16)18(19,20)21/h3,5-12,22H,4H2,1-2H3
InChIKeyRGUCWCMMAIPWQV-UHFFFAOYSA-N
MW337.34 g/mol
LogP5.40
Rot. Bonds6

About N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine

N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine (PubChem CID 57144487) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine.

Molecular Properties

Compound NameN-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine
PubChem CID57144487
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC NameN-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine
SMILESCC=C(NOCC)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3NO2/c1-3-17(22-23-4-2)13-5-9-15(10-6-13)24-16-11-7-14(8-12-16)18(19,20)21/h3,5-12,22H,4H2,1-2H3
InChIKeyRGUCWCMMAIPWQV-UHFFFAOYSA-N
XLogP5.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.34
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine?
The IUPAC name of N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine (CID 57144487) is N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine.
What is the SMILES notation for N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine?
The canonical SMILES for N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine is CC=C(NOCC)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine?
The InChIKey is RGUCWCMMAIPWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-3-17(22-23-4-2)13-5-9-15(10-6-13)24-16-11-7-14(8-12-16)18(19,20)21/h3,5-12,22H,4H2,1-2H3.
What are the key properties of N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine?
N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine has a molecular weight of 337.34 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]prop-1-en-1-amine is sourced from PubChem (CID 57144487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).