4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

C18H11F6NO2 — CID 121123998

IUPAC4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1ccccc1C(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H11F6NO2/c19-17(20,21)15-6-2-1-4-12(15)5-3-11-25-16(26)13-7-9-14(10-8-13)27-18(22,23)24/h1-2,4,6-10H,11H2,(H,25,26)
InChIKeyKIJGWXJODOSGCG-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.39
Rot. Bonds3

About 4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (PubChem CID 121123998) has the molecular formula C18H11F6NO2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
PubChem CID121123998
Molecular FormulaC18H11F6NO2
Molecular Weight387.28 g/mol
Exact Mass387.07
IUPAC Name4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1ccccc1C(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H11F6NO2/c19-17(20,21)15-6-2-1-4-12(15)5-3-11-25-16(26)13-7-9-14(10-8-13)27-18(22,23)24/h1-2,4,6-10H,11H2,(H,25,26)
InChIKeyKIJGWXJODOSGCG-UHFFFAOYSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550757
2,4-dimethoxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550744
2-phenoxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550785
5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide
CID 90550702
2-naphthalen-2-yloxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550790
1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553839
4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide
CID 90547842
N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide
CID 90579041
N-(2-tert-butylphenyl)-4-(trifluoromethoxy)benzamide
CID 2441416
5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide
CID 90550845
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
CID 90550697

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (CID 121123998) is 4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is O=C(NCC#Cc1ccccc1C(F)(F)F)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is KIJGWXJODOSGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6NO2/c19-17(20,21)15-6-2-1-4-12(15)5-3-11-25-16(26)13-7-9-14(10-8-13)27-18(22,23)24/h1-2,4,6-10H,11H2,(H,25,26).
What are the key properties of 4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 387.28 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 121123998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).