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

C13H19F2NO — CID 86814951

IUPAC(2S)-2-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol
SMILESCC(C)C(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-LLTODGECSA-N
MW243.30 g/mol
LogP2.63
Rot. Bonds5

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

(2S)-2-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol (PubChem CID 86814951) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-2-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol
PubChem CID86814951
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name(2S)-2-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol
SMILESCC(C)C(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-LLTODGECSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol (CID 86814951) is (2S)-2-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol is CC(C)C(N[C@@H](C)CO)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol?
The InChIKey is VKYZVZAYBOIKQC-LLTODGECSA-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-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol?
(2S)-2-[[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-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol is sourced from PubChem (CID 86814951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).