N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide

C17H22F3NO3 — CID 97016575

IUPACN-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide
SMILESCC[C@@H](CNC(=O)C1CCOCC1)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C17H22F3NO3/c1-2-13(11-21-16(22)12-7-9-23-10-8-12)24-15-6-4-3-5-14(15)17(18,19)20/h3-6,12-13H,2,7-11H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyNEWRVSKHFBZFQT-ZDUSSCGKSA-N
MW345.36 g/mol
LogP3.41
Rot. Bonds6

About N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide

N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide (PubChem CID 97016575) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide
PubChem CID97016575
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC NameN-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide
SMILESCC[C@@H](CNC(=O)C1CCOCC1)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C17H22F3NO3/c1-2-13(11-21-16(22)12-7-9-23-10-8-12)24-15-6-4-3-5-14(15)17(18,19)20/h3-6,12-13H,2,7-11H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyNEWRVSKHFBZFQT-ZDUSSCGKSA-N
XLogP3.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(2S)-2-(2-fluorophenoxy)butyl]oxolane-3-carboxamide
CID 95972631
(2R)-5-oxo-N-[(2R)-2-[2-(trifluoromethyl)phenoxy]butyl]pyrrolidine-2-carboxamide
CID 97018652
N-[2-[2-(trifluoromethyl)phenoxy]butyl]pyrrolidine-2-carboxamide
CID 119344757
(2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride
CID 120796477
N-[2-[2-(trifluoromethyl)phenoxy]butyl]-1,3-thiazolidine-4-carboxamide
CID 119344747
N-[2-(2-fluorophenoxy)butyl]oxolane-2-carboxamide
CID 71863283
(2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride
CID 119344754
N-[2-(2-fluorophenoxy)butyl]morpholine-3-carboxamide
CID 119813317
3-amino-N-[2-(2-fluorophenoxy)butyl]cyclohexane-1-carboxamide;hydrochloride
CID 119813328
1-(oxolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 104693489
2-[2-(2-fluorophenoxy)butylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119187038
3-(oxane-4-carbonylamino)-2-phenylpropanoic acid
CID 62883844

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide?
The IUPAC name of N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide (CID 97016575) is N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide?
The canonical SMILES for N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide is CC[C@@H](CNC(=O)C1CCOCC1)Oc1ccccc1C(F)(F)F.
What is the InChIKey of N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide?
The InChIKey is NEWRVSKHFBZFQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-2-13(11-21-16(22)12-7-9-23-10-8-12)24-15-6-4-3-5-14(15)17(18,19)20/h3-6,12-13H,2,7-11H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide?
N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide has a molecular weight of 345.36 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide is sourced from PubChem (CID 97016575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).