(2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol

C13H19F2NO — CID 99777285

IUPAC(2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol
SMILESCC(C)[C@@H](N[C@@H](C)CO)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO/c1-8(2)13(16-9(3)7-17)10-4-5-11(14)12(15)6-10/h4-6,8-9,13,16-17H,7H2,1-3H3/t9-,13+/m0/s1
InChIKeyVKYZVZAYBOIKQC-TVQRCGJNSA-N
MW243.30 g/mol
LogP2.63
Rot. Bonds5

About (2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol

(2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol (PubChem CID 99777285) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol
PubChem CID99777285
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name(2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol
SMILESCC(C)[C@@H](N[C@@H](C)CO)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO/c1-8(2)13(16-9(3)7-17)10-4-5-11(14)12(15)6-10/h4-6,8-9,13,16-17H,7H2,1-3H3/t9-,13+/m0/s1
InChIKeyVKYZVZAYBOIKQC-TVQRCGJNSA-N
XLogP2.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3,4,5-trifluorophenyl)ethylamino]propan-1-ol
CID 115724755
(2R)-2-[[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol
CID 97112691
(2S)-2-[[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol
CID 97113683
1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 99856797
3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol
CID 79145040
(2R)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propan-1-ol
CID 114987165
(2R)-2-[1-(3-chloro-4-fluorophenyl)ethylamino]propan-1-ol
CID 114987014
(2S)-2-[1-(3-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103788936
2-(3,4-difluoroanilino)propan-1-ol
CID 130502592
2-(3,4-difluorophenyl)-2-(dimethylamino)ethanol
CID 54776114
4-[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]pentan-1-ol
CID 110011197
3-[1-(3,4-difluorophenyl)ethylamino]-4-methylpentan-1-ol
CID 103717148

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol (CID 99777285) is (2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol is CC(C)[C@@H](N[C@@H](C)CO)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol?
The InChIKey is VKYZVZAYBOIKQC-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-8(2)13(16-9(3)7-17)10-4-5-11(14)12(15)6-10/h4-6,8-9,13,16-17H,7H2,1-3H3/t9-,13+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol?
(2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol has a molecular weight of 243.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol is sourced from PubChem (CID 99777285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).