N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide

C13H11F3N2O3S — CID 89298994

IUPACN-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide
SMILESO=C(N(CC1CC=CS1)c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C13H11F3N2O3S/c14-13(15,16)12(19)17(8-11-5-2-6-22-11)9-3-1-4-10(7-9)18(20)21/h1-4,6-7,11H,5,8H2
InChIKeyFPWIAFABRMJMQT-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.51
Rot. Bonds4

About N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide

N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide (PubChem CID 89298994) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide
PubChem CID89298994
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC NameN-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide
SMILESO=C(N(CC1CC=CS1)c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C13H11F3N2O3S/c14-13(15,16)12(19)17(8-11-5-2-6-22-11)9-3-1-4-10(7-9)18(20)21/h1-4,6-7,11H,5,8H2
InChIKeyFPWIAFABRMJMQT-UHFFFAOYSA-N
XLogP3.51
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate
CID 121223954
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate
CID 19104095
2-(N-benzoyl-3-nitroanilino)acetic acid
CID 14484971
N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 91681070
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
N,N-dichloro-3-nitroaniline
CID 119097534
1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene
CID 14067321
N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide
CID 90125553
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
N-methyl-N-(3-nitrophenyl)butanamide
CID 12033690
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide?
The IUPAC name of N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide (CID 89298994) is N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide?
The canonical SMILES for N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide is O=C(N(CC1CC=CS1)c1cccc([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide?
The InChIKey is FPWIAFABRMJMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c14-13(15,16)12(19)17(8-11-5-2-6-22-11)9-3-1-4-10(7-9)18(20)21/h1-4,6-7,11H,5,8H2.
What are the key properties of N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide?
N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide has a molecular weight of 332.30 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 89298994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).