2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide

C18H17F3N2O4 — CID 169446808

IUPAC2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide
SMILESO=C(N(CCc1ccc([N+](=O)[O-])cc1)C[C@H](O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O4/c19-18(20,21)17(25)22(12-16(24)14-4-2-1-3-5-14)11-10-13-6-8-15(9-7-13)23(26)27/h1-9,16,24H,10-12H2/t16-/m0/s1
InChIKeyJPSMUXFFZKKIGH-INIZCTEOSA-N
MW382.34 g/mol
LogP3.26
Rot. Bonds7

About 2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide

2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide (PubChem CID 169446808) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide
PubChem CID169446808
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide
SMILESO=C(N(CCc1ccc([N+](=O)[O-])cc1)C[C@H](O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O4/c19-18(20,21)17(25)22(12-16(24)14-4-2-1-3-5-14)11-10-13-6-8-15(9-7-13)23(26)27/h1-9,16,24H,10-12H2/t16-/m0/s1
InChIKeyJPSMUXFFZKKIGH-INIZCTEOSA-N
XLogP3.26
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
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

N-Acetyl-4-nitrophenylserinol
CID 4335
N-[(1R,2R)-1,3-Dihydroxy-1-(4-nitrophenyl)-2-propanyl]acetamide
CID 247978
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]cyclohexanecarboxamide
CID 5046881
2-(4-Benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
2-[1-(4-Nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522705
2-Morpholin-4-yl-1-(4-nitrophenyl)ethanol
CID 4061457
p-Nitrophenyl-2-acetamidoethanol
CID 259366
n-((1r,2r)-1,3-Dihydroxy-1-(4-nitrophenyl)propan-2-yl)propanamide
CID 215153
3-[2-Hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one
CID 2828174
N-(4-aminobutyl)-N'-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]butanediamide;2,2,2-trifluoroacetic acid
CID 145949117
2-[Allyl-(1-methyl-3-phenyl-propyl)-amino]-1-(3-nitro-phenyl)-ethanol
CID 2853303
Chloramphenicol alcohol
CID 10107147

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide (CID 169446808) is 2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide is O=C(N(CCc1ccc([N+](=O)[O-])cc1)C[C@H](O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The InChIKey is JPSMUXFFZKKIGH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c19-18(20,21)17(25)22(12-16(24)14-4-2-1-3-5-14)11-10-13-6-8-15(9-7-13)23(26)27/h1-9,16,24H,10-12H2/t16-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide has a molecular weight of 382.34 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide is sourced from PubChem (CID 169446808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).