2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide

C16H17F3INO2 — CID 22298114

IUPAC2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide
SMILESCC(c1ccccc1)N(CC1CCC(I)=CO1)C(=O)C(F)(F)F
InChIInChI=1S/C16H17F3INO2/c1-11(12-5-3-2-4-6-12)21(15(22)16(17,18)19)9-14-8-7-13(20)10-23-14/h2-6,10-11,14H,7-9H2,1H3
InChIKeyQCXJHOQPGUOJMB-UHFFFAOYSA-N
MW439.22 g/mol
LogP4.59
Rot. Bonds4

About 2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide

2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide (PubChem CID 22298114) has the molecular formula C16H17F3INO2 and a molecular weight of 439.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide
PubChem CID22298114
Molecular FormulaC16H17F3INO2
Molecular Weight439.22 g/mol
Exact Mass439.03
IUPAC Name2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide
SMILESCC(c1ccccc1)N(CC1CCC(I)=CO1)C(=O)C(F)(F)F
InChIInChI=1S/C16H17F3INO2/c1-11(12-5-3-2-4-6-12)21(15(22)16(17,18)19)9-14-8-7-13(20)10-23-14/h2-6,10-11,14H,7-9H2,1H3
InChIKeyQCXJHOQPGUOJMB-UHFFFAOYSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.22
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 11023403
N-benzyl-N-ethyl-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide
CID 56863650
2,2,2-trifluoro-N-[[(2R)-5-iodo-3,4-dihydro-2H-pyran-2-yl]methyl]-N-[(1R)-1-phenylethyl]acetamide
CID 639212
N-[(2S,4S)-2-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 11654483
2-(Methoxymethyl)-4-(phenylmethyl)-1-(trifluoroacetyl)piperazine
CID 21295676
4-Benzyl-5-[(difluoromethoxy)methyl]-2-methylmorpholin-3-one
CID 117822682
4-Benzyl-5-(1,1-difluoroethoxymethyl)-2-methylmorpholin-3-one
CID 117822769
N-[(1R)-1-phenylethyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 118476439
4-Benzyl-6-(trifluoromethyl)morpholin-3-one;ethane
CID 144431327
tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate
CID 164568859
ethyl 2-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]acetate
CID 168966530
Ethyl 2-[1-phenylethyl-(2,2,2-trifluoroacetyl)amino]acetate
CID 169740189

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide (CID 22298114) is 2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide is CC(c1ccccc1)N(CC1CCC(I)=CO1)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide?
The InChIKey is QCXJHOQPGUOJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3INO2/c1-11(12-5-3-2-4-6-12)21(15(22)16(17,18)19)9-14-8-7-13(20)10-23-14/h2-6,10-11,14H,7-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide?
2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide has a molecular weight of 439.22 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 22298114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).