2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide

C18H14F3NO2 — CID 135053147

IUPAC2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide
SMILESCc1cccc(C(O)C#Cc2ccccc2NC(=O)C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO2/c1-12-5-4-7-14(11-12)16(23)10-9-13-6-2-3-8-15(13)22-17(24)18(19,20)21/h2-8,11,16,23H,1H3,(H,22,24)
InChIKeyMCVAKOOVJWEEKQ-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.58
Rot. Bonds2

About 2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide

2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide (PubChem CID 135053147) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide
PubChem CID135053147
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide
SMILESCc1cccc(C(O)C#Cc2ccccc2NC(=O)C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO2/c1-12-5-4-7-14(11-12)16(23)10-9-13-6-2-3-8-15(13)22-17(24)18(19,20)21/h2-8,11,16,23H,1H3,(H,22,24)
InChIKeyMCVAKOOVJWEEKQ-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide
CID 58838477
N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide
CID 154608853
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]benzamide
CID 108934154
N-(2-cyanophenyl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967421
N-(2-benzoyl-4-methylphenyl)-2,2,2-trifluoroacetamide
CID 4702291
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
2,2,2-trifluoro-N-[2-[2-(2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethynyl]phenyl]acetamide
CID 19784242
N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide
CID 174970141
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 9185237
N-(2-ethenylphenyl)-2,2,2-trifluoroacetamide
CID 11127643
N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide
CID 102411791

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide (CID 135053147) is 2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide is Cc1cccc(C(O)C#Cc2ccccc2NC(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide?
The InChIKey is MCVAKOOVJWEEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c1-12-5-4-7-14(11-12)16(23)10-9-13-6-2-3-8-15(13)22-17(24)18(19,20)21/h2-8,11,16,23H,1H3,(H,22,24).
What are the key properties of 2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide?
2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide has a molecular weight of 333.31 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide is sourced from PubChem (CID 135053147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).