(1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol

C18H19F2NO3 — CID 94779111

IUPAC(1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
SMILESO[C@H](CNCc1cccc2c1OCCCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2NO3/c19-14-6-5-12(9-15(14)20)16(22)11-21-10-13-3-1-4-17-18(13)24-8-2-7-23-17/h1,3-6,9,16,21-22H,2,7-8,10-11H2/t16-/m1/s1
InChIKeyNRYARKFBAUEFNZ-MRXNPFEDSA-N
MW335.35 g/mol
LogP2.95
Rot. Bonds5

About (1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol

(1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol (PubChem CID 94779111) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is (1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol.

Molecular Properties

Compound Name(1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
PubChem CID94779111
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name(1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
SMILESO[C@H](CNCc1cccc2c1OCCCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2NO3/c19-14-6-5-12(9-15(14)20)16(22)11-21-10-13-3-1-4-17-18(13)24-8-2-7-23-17/h1,3-6,9,16,21-22H,2,7-8,10-11H2/t16-/m1/s1
InChIKeyNRYARKFBAUEFNZ-MRXNPFEDSA-N
XLogP2.95
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
(1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol
CID 95299073
1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
CID 111448954
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399
(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol
CID 95579602
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468135
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol
CID 95582652
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172257

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol?
The IUPAC name of (1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol (CID 94779111) is (1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol.
What is the SMILES notation for (1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol?
The canonical SMILES for (1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol is O[C@H](CNCc1cccc2c1OCCCO2)c1ccc(F)c(F)c1.
What is the InChIKey of (1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol?
The InChIKey is NRYARKFBAUEFNZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19F2NO3/c19-14-6-5-12(9-15(14)20)16(22)11-21-10-13-3-1-4-17-18(13)24-8-2-7-23-17/h1,3-6,9,16,21-22H,2,7-8,10-11H2/t16-/m1/s1.
What are the key properties of (1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol?
(1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol has a molecular weight of 335.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol is sourced from PubChem (CID 94779111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).