N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H18F3NO5 — CID 47932758

IUPACN-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC(O)COc1cccc(C(F)(F)F)c1)C1COc2ccccc2O1
InChIInChI=1S/C19H18F3NO5/c20-19(21,22)12-4-3-5-14(8-12)26-10-13(24)9-23-18(25)17-11-27-15-6-1-2-7-16(15)28-17/h1-8,13,17,24H,9-11H2,(H,23,25)
InChIKeyIFBCKCWOZLXOEE-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.40
Rot. Bonds6

About N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 47932758) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID47932758
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC NameN-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC(O)COc1cccc(C(F)(F)F)c1)C1COc2ccccc2O1
InChIInChI=1S/C19H18F3NO5/c20-19(21,22)12-4-3-5-14(8-12)26-10-13(24)9-23-18(25)17-11-27-15-6-1-2-7-16(15)28-17/h1-8,13,17,24H,9-11H2,(H,23,25)
InChIKeyIFBCKCWOZLXOEE-UHFFFAOYSA-N
XLogP2.40
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97105696
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90550610
N-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 52503690
N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 69199366
2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-methylpropanamide;hydrochloride
CID 119304963
1-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]cyclopropane-1-carboxamide
CID 119751647
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidine-3-carboxamide
CID 119304982
(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41173464
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]furan-2-carboxamide
CID 47932845
1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-(2-phenylethyl)urea
CID 22282753
3-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-phenylpropanamide
CID 119950634
(3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2344887

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 47932758) is N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCC(O)COc1cccc(C(F)(F)F)c1)C1COc2ccccc2O1.
What is the InChIKey of N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IFBCKCWOZLXOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c20-19(21,22)12-4-3-5-14(8-12)26-10-13(24)9-23-18(25)17-11-27-15-6-1-2-7-16(15)28-17/h1-8,13,17,24H,9-11H2,(H,23,25).
What are the key properties of N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 397.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 47932758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).