2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C16H13F4NOS — CID 146211391

IUPAC2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cc1ccc(S)c(F)c1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F4NOS/c17-13-7-11(3-6-14(13)23)8-15(22)21-9-10-1-4-12(5-2-10)16(18,19)20/h1-7,23H,8-9H2,(H,21,22)
InChIKeyCMRAEPWHQIQCRR-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.99
Rot. Bonds4

About 2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 146211391) has the molecular formula C16H13F4NOS and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID146211391
Molecular FormulaC16H13F4NOS
Molecular Weight343.35 g/mol
Exact Mass343.07
IUPAC Name2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cc1ccc(S)c(F)c1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F4NOS/c17-13-7-11(3-6-14(13)23)8-15(22)21-9-10-1-4-12(5-2-10)16(18,19)20/h1-7,23H,8-9H2,(H,21,22)
InChIKeyCMRAEPWHQIQCRR-UHFFFAOYSA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
4-fluoro-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 27052452
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880466
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480479
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871
N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide
CID 59536949
7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide
CID 118721865

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 146211391) is 2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is O=C(Cc1ccc(S)c(F)c1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is CMRAEPWHQIQCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NOS/c17-13-7-11(3-6-14(13)23)8-15(22)21-9-10-1-4-12(5-2-10)16(18,19)20/h1-7,23H,8-9H2,(H,21,22).
What are the key properties of 2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 343.35 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 146211391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).