3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol

C13H19F2NO — CID 115135457

IUPAC3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCCc1cc(F)ccc1F
InChIInChI=1S/C13H19F2NO/c1-13(2,9-17)8-16-6-5-10-7-11(14)3-4-12(10)15/h3-4,7,16-17H,5-6,8-9H2,1-2H3
InChIKeyXWRIKBPOQQLRDP-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.12
Rot. Bonds6

About 3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol

3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol (PubChem CID 115135457) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol
PubChem CID115135457
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCCc1cc(F)ccc1F
InChIInChI=1S/C13H19F2NO/c1-13(2,9-17)8-16-6-5-10-7-11(14)3-4-12(10)15/h3-4,7,16-17H,5-6,8-9H2,1-2H3
InChIKeyXWRIKBPOQQLRDP-UHFFFAOYSA-N
XLogP2.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-difluorophenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 65308385
N-[2-(2,4-difluorophenyl)ethyl]-2,2-dimethylbutane-1,4-diamine
CID 115204562
1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 96662686
1-[2-(2,4-difluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 96659942
N'-[2-(2,5-difluorophenyl)ethyl]ethane-1,2-diamine
CID 115195405
3-[2-(4-chlorophenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414344
4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one
CID 115235909
2-[2-(2,5-difluorophenyl)ethylamino]-2-methylpropanoic acid
CID 115128075
3-(2,4-difluoroanilino)-2,2-dimethylpropan-1-ol
CID 81414588
5-[2-(2,5-difluorophenyl)ethylamino]pentan-2-one
CID 115236677
1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111603978
tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate
CID 139824302

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol (CID 115135457) is 3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNCCc1cc(F)ccc1F.
What is the InChIKey of 3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is XWRIKBPOQQLRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-13(2,9-17)8-16-6-5-10-7-11(14)3-4-12(10)15/h3-4,7,16-17H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol?
3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol has a molecular weight of 243.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 115135457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).