3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol

C12H17F3N2O — CID 166473268

IUPAC3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol
SMILESC[C@H](Cc1cccc(N)c1F)NCC(F)(F)CO
InChIInChI=1S/C12H17F3N2O/c1-8(17-6-12(14,15)7-18)5-9-3-2-4-10(16)11(9)13/h2-4,8,17-18H,5-7,16H2,1H3/t8-/m1/s1
InChIKeyXGIDCINGNRTIEQ-MRVPVSSYSA-N
MW262.27 g/mol
LogP1.56
Rot. Bonds6

About 3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol

3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol (PubChem CID 166473268) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol
PubChem CID166473268
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol
SMILESC[C@H](Cc1cccc(N)c1F)NCC(F)(F)CO
InChIInChI=1S/C12H17F3N2O/c1-8(17-6-12(14,15)7-18)5-9-3-2-4-10(16)11(9)13/h2-4,8,17-18H,5-7,16H2,1H3/t8-/m1/s1
InChIKeyXGIDCINGNRTIEQ-MRVPVSSYSA-N
XLogP1.56
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-fluorophenyl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 174234166
2,2-difluoro-3-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]propan-1-ol
CID 121410502
3-[1-(4-bromophenyl)propan-2-ylamino]-2,2-difluoropropan-1-ol
CID 103522473
2,2-difluoro-3-[1-(6H-thieno[2,3-b]pyrrol-4-yl)propan-2-ylamino]propan-1-ol
CID 167432678
4-[3-[(2,2-difluoro-3-hydroxypropyl)amino]butyl]phenol
CID 113472109
2,2-difluoro-3-[1-(5-methyl-1H-indol-3-yl)propan-2-ylamino]propan-1-ol
CID 174234138
2-fluoro-3-(propan-2-yloxymethyl)aniline
CID 107347884
2,2-difluoro-3-[(2-methyl-1-phenylpropyl)amino]propan-1-ol
CID 104860585
1-(2,3-difluorophenyl)-N-propylpropan-2-amine
CID 62601742
2,2-difluoro-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
CID 104860556
2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748794
(2S)-N-ethyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 95029864

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol (CID 166473268) is 3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol is C[C@H](Cc1cccc(N)c1F)NCC(F)(F)CO.
What is the InChIKey of 3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol?
The InChIKey is XGIDCINGNRTIEQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-8(17-6-12(14,15)7-18)5-9-3-2-4-10(16)11(9)13/h2-4,8,17-18H,5-7,16H2,1H3/t8-/m1/s1.
What are the key properties of 3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol?
3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol has a molecular weight of 262.27 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-(3-amino-2-fluorophenyl)propan-2-yl]amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 166473268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).