2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol

C13H19F2NO2 — CID 79249000

IUPAC2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)NCC(O)c1cc(F)ccc1F
InChIInChI=1S/C13H19F2NO2/c1-8(2)12(7-17)16-6-13(18)10-5-9(14)3-4-11(10)15/h3-5,8,12-13,16-18H,6-7H2,1-2H3
InChIKeyKDECWVVYADTSQO-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.60
Rot. Bonds6

About 2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol

2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol (PubChem CID 79249000) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol
PubChem CID79249000
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)NCC(O)c1cc(F)ccc1F
InChIInChI=1S/C13H19F2NO2/c1-8(2)12(7-17)16-6-13(18)10-5-9(14)3-4-11(10)15/h3-5,8,12-13,16-18H,6-7H2,1-2H3
InChIKeyKDECWVVYADTSQO-UHFFFAOYSA-N
XLogP1.60
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 60980572
1-(2,5-difluorophenyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]ethanol
CID 81347558
2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol
CID 114416982
1-(2,5-difluorophenyl)-2-(methylamino)ethanol
CID 60904118
1-(2,5-difluorophenyl)-2-[[(1S)-1-phenylethyl]amino]ethanol
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2-[1-(4-bromophenyl)ethylamino]-1-(2,5-difluorophenyl)ethanol
CID 60979926
2-[2-(2,5-difluorophenyl)ethylamino]-3-methylbutan-1-ol
CID 115137699
1-(2,5-difluorophenyl)-3-methylbutan-1-ol
CID 61100112
1-(2,5-difluorophenyl)-2-(1-pyridin-2-ylethylamino)ethanol
CID 60909735
1-(2,5-difluorophenyl)-2-(ethoxyamino)ethanol
CID 60969966
1-(2,5-difluorophenyl)-2-(4-methylpentylamino)ethanol
CID 54893307
3-amino-1-(2,5-difluorophenyl)propan-1-ol
CID 64989517

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol (CID 79249000) is 2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol is CC(C)C(CO)NCC(O)c1cc(F)ccc1F.
What is the InChIKey of 2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol?
The InChIKey is KDECWVVYADTSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-8(2)12(7-17)16-6-13(18)10-5-9(14)3-4-11(10)15/h3-5,8,12-13,16-18H,6-7H2,1-2H3.
What are the key properties of 2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol?
2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol has a molecular weight of 259.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 79249000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).