3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol

C13H17F2NO2 — CID 66006149

IUPAC3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol
SMILESOC1CC(CNCC(O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H17F2NO2/c14-11-2-1-9(5-12(11)15)13(18)7-16-6-8-3-10(17)4-8/h1-2,5,8,10,13,16-18H,3-4,6-7H2
InChIKeyCGIQNKVFVPUTIP-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.36
Rot. Bonds5

About 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol

3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol (PubChem CID 66006149) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol
PubChem CID66006149
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol
SMILESOC1CC(CNCC(O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H17F2NO2/c14-11-2-1-9(5-12(11)15)13(18)7-16-6-8-3-10(17)4-8/h1-2,5,8,10,13,16-18H,3-4,6-7H2
InChIKeyCGIQNKVFVPUTIP-UHFFFAOYSA-N
XLogP1.36
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol
CID 95972210
2-(2-cyclopentylethylamino)-1-(3,4-difluorophenyl)ethanol
CID 54932887
1-(3,4-difluorophenyl)-2-(prop-2-ynylamino)ethanol
CID 60903531
3-[[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
CID 106132747
4-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
CID 106133374
1-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylpentan-2-ol
CID 107152523
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]adamantane-1-carboxamide
CID 42959545
1-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cycloheptan-1-ol
CID 60763044
3-[[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
CID 106132403
1-(3,4-difluorophenyl)-2-(2-phenylpropylamino)ethanol
CID 115589638
1-(3,4-difluorophenyl)-2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethanol
CID 114756441
1-(4-fluorophenyl)-2-[(3-methylcyclopentyl)methylamino]ethanol
CID 107412879

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol (CID 66006149) is 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol is OC1CC(CNCC(O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol?
The InChIKey is CGIQNKVFVPUTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c14-11-2-1-9(5-12(11)15)13(18)7-16-6-8-3-10(17)4-8/h1-2,5,8,10,13,16-18H,3-4,6-7H2.
What are the key properties of 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol?
3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol has a molecular weight of 257.28 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 66006149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).