N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C18H12Cl2F3NO — CID 68941475

IUPACN-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(C(F)(F)F)cc1)NCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12Cl2F3NO/c19-15-7-3-13(11-16(15)20)9-10-24-17(25)8-4-12-1-5-14(6-2-12)18(21,22)23/h1-3,5-7,11H,9-10H2,(H,24,25)
InChIKeyXISXFVXTCCTARU-UHFFFAOYSA-N
MW386.20 g/mol
LogP4.72
Rot. Bonds3

About N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 68941475) has the molecular formula C18H12Cl2F3NO and a molecular weight of 386.20 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID68941475
Molecular FormulaC18H12Cl2F3NO
Molecular Weight386.20 g/mol
Exact Mass385.02
IUPAC NameN-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(C(F)(F)F)cc1)NCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12Cl2F3NO/c19-15-7-3-13(11-16(15)20)9-10-24-17(25)8-4-12-1-5-14(6-2-12)18(21,22)23/h1-3,5-7,11H,9-10H2,(H,24,25)
InChIKeyXISXFVXTCCTARU-UHFFFAOYSA-N
XLogP4.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dichlorophenyl)ethyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide
CID 87236586
3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 68944903
3,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496972
3-(3-chloro-4-methoxyphenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 55512219
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 17087741
N-[2-(3,4-dichlorophenyl)ethyl]-2-oxopropanamide
CID 110478308
2-(4-chlorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594302
2,3-dichloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26594295
3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide
CID 68945575
N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 110479562
N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide
CID 68943429
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100599441

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 68941475) is N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is O=C(C#Cc1ccc(C(F)(F)F)cc1)NCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is XISXFVXTCCTARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO/c19-15-7-3-13(11-16(15)20)9-10-24-17(25)8-4-12-1-5-14(6-2-12)18(21,22)23/h1-3,5-7,11H,9-10H2,(H,24,25).
What are the key properties of N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 386.20 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 68941475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).