3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide

C18H13ClF3NO — CID 68945575

IUPAC3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide
SMILESO=C(C#Cc1cccc(Cl)c1)NCCc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13ClF3NO/c19-15-6-3-4-13(12-15)8-9-17(24)23-11-10-14-5-1-2-7-16(14)18(20,21)22/h1-7,12H,10-11H2,(H,23,24)
InChIKeyQXKLWEKXHXUQEF-UHFFFAOYSA-N
MW351.76 g/mol
LogP4.07
Rot. Bonds3

About 3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide

3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide (PubChem CID 68945575) has the molecular formula C18H13ClF3NO and a molecular weight of 351.76 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide
PubChem CID68945575
Molecular FormulaC18H13ClF3NO
Molecular Weight351.76 g/mol
Exact Mass351.06
IUPAC Name3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide
SMILESO=C(C#Cc1cccc(Cl)c1)NCCc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13ClF3NO/c19-15-6-3-4-13(12-15)8-9-17(24)23-11-10-14-5-1-2-7-16(14)18(20,21)22/h1-7,12H,10-11H2,(H,23,24)
InChIKeyQXKLWEKXHXUQEF-UHFFFAOYSA-N
XLogP4.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide (CID 68945575) is 3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide is O=C(C#Cc1cccc(Cl)c1)NCCc1ccccc1C(F)(F)F.
What is the InChIKey of 3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide?
The InChIKey is QXKLWEKXHXUQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO/c19-15-6-3-4-13(12-15)8-9-17(24)23-11-10-14-5-1-2-7-16(14)18(20,21)22/h1-7,12H,10-11H2,(H,23,24).
What are the key properties of 3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide?
3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide has a molecular weight of 351.76 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide is sourced from PubChem (CID 68945575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).