3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol

C12H17F2NO — CID 79145040

IUPAC3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol
SMILESCC(CCO)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NO/c1-8(5-6-16)15-9(2)10-3-4-11(13)12(14)7-10/h3-4,7-9,15-16H,5-6H2,1-2H3
InChIKeyLYIXGZWDEVUNMI-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.39
Rot. Bonds5

About 3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol

3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol (PubChem CID 79145040) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol
PubChem CID79145040
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol
SMILESCC(CCO)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NO/c1-8(5-6-16)15-9(2)10-3-4-11(13)12(14)7-10/h3-4,7-9,15-16H,5-6H2,1-2H3
InChIKeyLYIXGZWDEVUNMI-UHFFFAOYSA-N
XLogP2.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-bromo-4-fluorophenyl)ethylamino]butan-1-ol
CID 81339647
3-[1-(3,4-difluorophenyl)ethylamino]-4-methylpentan-1-ol
CID 103717148
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)propan-2-amine
CID 63008182
N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115668175
4-[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]pentan-1-ol
CID 110011197
4-[1-[1-(3,4-difluorophenyl)ethylamino]ethyl]phenol
CID 43680984
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutan-2-amine
CID 43131289
3-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]butan-1-ol
CID 81339451
(3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol
CID 103871607
3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]butan-1-ol
CID 81338020
3-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 115879368
2-[1-(3,4-difluorophenyl)ethylamino]-3-phenylpropan-1-ol
CID 63260929

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol?
The IUPAC name of 3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol (CID 79145040) is 3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol.
What is the SMILES notation for 3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol?
The canonical SMILES for 3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol is CC(CCO)NC(C)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol?
The InChIKey is LYIXGZWDEVUNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-8(5-6-16)15-9(2)10-3-4-11(13)12(14)7-10/h3-4,7-9,15-16H,5-6H2,1-2H3.
What are the key properties of 3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol?
3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol has a molecular weight of 229.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol is sourced from PubChem (CID 79145040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).