(3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol

C11H21F2NO3 — CID 169181575

IUPAC(3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol
SMILESC[C@H](OC1CCCCO1)C(CO)NCC(F)F
InChIInChI=1S/C11H21F2NO3/c1-8(9(7-15)14-6-10(12)13)17-11-4-2-3-5-16-11/h8-11,14-15H,2-7H2,1H3/t8-,9?,11?/m0/s1
InChIKeyWTBWJGBALFAPHF-SILCLGDVSA-N
MW253.29 g/mol
LogP1.13
Rot. Bonds7

About (3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol

(3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol (PubChem CID 169181575) has the molecular formula C11H21F2NO3 and a molecular weight of 253.29 g/mol. Its IUPAC name is (3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol.

Molecular Properties

Compound Name(3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol
PubChem CID169181575
Molecular FormulaC11H21F2NO3
Molecular Weight253.29 g/mol
Exact Mass253.15
IUPAC Name(3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol
SMILESC[C@H](OC1CCCCO1)C(CO)NCC(F)F
InChIInChI=1S/C11H21F2NO3/c1-8(9(7-15)14-6-10(12)13)17-11-4-2-3-5-16-11/h8-11,14-15H,2-7H2,1H3/t8-,9?,11?/m0/s1
InChIKeyWTBWJGBALFAPHF-SILCLGDVSA-N
XLogP1.13
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S)-1-hydroxy-3-(oxan-2-yloxy)butan-2-yl]carbamic acid
CID 90284220
2-(oxan-2-yloxy)propylhydrazine
CID 175028715
(2R,3R,4R)-3-amino-4-[(2S)-oxan-2-yl]oxypentan-2-ol
CID 167158778
(2S,3S)-2-methyl-3-(oxan-2-yloxy)butane-1,4-diol
CID 54016843
(2S)-2-(oxan-2-yloxy)pentan-3-ol
CID 89265028
1,1-dideuterio-2-(oxan-2-yloxy)propan-1-ol
CID 169284168
(3S)-3-(oxan-2-yloxy)butan-1-ol
CID 15019404
2-(oxan-2-yloxy)propanoic acid
CID 542280
3-(oxan-2-yloxy)butanoic acid
CID 14279636
2-butan-2-yloxyoxane
CID 559028
7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one
CID 169182180
(3R)-3-[(2R)-oxan-2-yl]oxybutan-1-amine
CID 98010101

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol?
The IUPAC name of (3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol (CID 169181575) is (3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol.
What is the SMILES notation for (3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol?
The canonical SMILES for (3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol is C[C@H](OC1CCCCO1)C(CO)NCC(F)F.
What is the InChIKey of (3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol?
The InChIKey is WTBWJGBALFAPHF-SILCLGDVSA-N. The full InChI is InChI=1S/C11H21F2NO3/c1-8(9(7-15)14-6-10(12)13)17-11-4-2-3-5-16-11/h8-11,14-15H,2-7H2,1H3/t8-,9?,11?/m0/s1.
What are the key properties of (3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol?
(3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol has a molecular weight of 253.29 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol is sourced from PubChem (CID 169181575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).