N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide

C18H17F3N2O5 — CID 60583664

IUPACN-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(O)COc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17F3N2O5/c1-11-8-12(2-7-16(11)23(26)27)17(25)22-9-14(24)10-28-15-5-3-13(4-6-15)18(19,20)21/h2-8,14,24H,9-10H2,1H3,(H,22,25)
InChIKeyJFUGGWWUJQZIIF-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.09
Rot. Bonds7

About N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide

N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide (PubChem CID 60583664) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide
PubChem CID60583664
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC NameN-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(O)COc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17F3N2O5/c1-11-8-12(2-7-16(11)23(26)27)17(25)22-9-14(24)10-28-15-5-3-13(4-6-15)18(19,20)21/h2-8,14,24H,9-10H2,1H3,(H,22,25)
InChIKeyJFUGGWWUJQZIIF-UHFFFAOYSA-N
XLogP3.09
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 95233211
N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methyl-3-nitrobenzamide
CID 94819249
N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
CID 47077336
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
CID 889930
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 60583798
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxybenzamide
CID 7276796
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
2-hydroxy-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]benzamide
CID 60583885
N-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-methyl-3-nitrobenzamide
CID 3885811
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 8801965

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide (CID 60583664) is N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC(O)COc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide?
The InChIKey is JFUGGWWUJQZIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-11-8-12(2-7-16(11)23(26)27)17(25)22-9-14(24)10-28-15-5-3-13(4-6-15)18(19,20)21/h2-8,14,24H,9-10H2,1H3,(H,22,25).
What are the key properties of N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide?
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide has a molecular weight of 398.34 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 60583664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).