2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol

C12H13F2NO — CID 114416982

IUPAC2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol
SMILESC#CC(C)NCC(O)c1cc(F)ccc1F
InChIInChI=1S/C12H13F2NO/c1-3-8(2)15-7-12(16)10-6-9(13)4-5-11(10)14/h1,4-6,8,12,15-16H,7H2,2H3
InChIKeySKRLCXNVLDWGBY-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.61
Rot. Bonds4

About 2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol

2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol (PubChem CID 114416982) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol.

Molecular Properties

Compound Name2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol
PubChem CID114416982
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol
SMILESC#CC(C)NCC(O)c1cc(F)ccc1F
InChIInChI=1S/C12H13F2NO/c1-3-8(2)15-7-12(16)10-6-9(13)4-5-11(10)14/h1,4-6,8,12,15-16H,7H2,2H3
InChIKeySKRLCXNVLDWGBY-UHFFFAOYSA-N
XLogP1.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)-2-[1-(4-fluorophenyl)ethylamino]ethanol
CID 60980572
1-(2,5-difluorophenyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]ethanol
CID 81347558
2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutan-1-ol
CID 79249000
2-[1-(4-bromophenyl)ethylamino]-1-(2,5-difluorophenyl)ethanol
CID 60979926
1-(2,5-difluorophenyl)-2-(methylamino)ethanol
CID 60904118
1-(2,5-difluorophenyl)-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 63867817
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
2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 114416816
(1R)-1-(2,5-difluorophenyl)-2-[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]ethanol
CID 94200232

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol?
The IUPAC name of 2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol (CID 114416982) is 2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol.
What is the SMILES notation for 2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol?
The canonical SMILES for 2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol is C#CC(C)NCC(O)c1cc(F)ccc1F.
What is the InChIKey of 2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol?
The InChIKey is SKRLCXNVLDWGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-3-8(2)15-7-12(16)10-6-9(13)4-5-11(10)14/h1,4-6,8,12,15-16H,7H2,2H3.
What are the key properties of 2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol?
2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol has a molecular weight of 225.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylamino)-1-(2,5-difluorophenyl)ethanol is sourced from PubChem (CID 114416982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).