1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol

C12H13Cl2F4NO2 — CID 106291336

IUPAC1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol
SMILESOC(CNCC(F)(F)C(F)F)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2F4NO2/c13-9-2-1-8(3-10(9)14)21-5-7(20)4-19-6-12(17,18)11(15)16/h1-3,7,11,19-20H,4-6H2
InChIKeyRVYBLWIHNVQMQX-UHFFFAOYSA-N
MW350.14 g/mol
LogP3.22
Rot. Bonds8

About 1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol

1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol (PubChem CID 106291336) has the molecular formula C12H13Cl2F4NO2 and a molecular weight of 350.14 g/mol. Its IUPAC name is 1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol
PubChem CID106291336
Molecular FormulaC12H13Cl2F4NO2
Molecular Weight350.14 g/mol
Exact Mass349.03
IUPAC Name1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol
SMILESOC(CNCC(F)(F)C(F)F)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2F4NO2/c13-9-2-1-8(3-10(9)14)21-5-7(20)4-19-6-12(17,18)11(15)16/h1-3,7,11,19-20H,4-6H2
InChIKeyRVYBLWIHNVQMQX-UHFFFAOYSA-N
XLogP3.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol
CID 106292239
4-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol
CID 106146498
1-(3-aminopropylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 62275385
1-(3,4-dichlorophenoxy)-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
CID 82721381
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]acetamide
CID 60900938
N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide
CID 60632295
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174321
1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938962
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate
CID 83209571
4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol
CID 67249841

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol?
The IUPAC name of 1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol (CID 106291336) is 1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol.
What is the SMILES notation for 1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol?
The canonical SMILES for 1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol is OC(CNCC(F)(F)C(F)F)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol?
The InChIKey is RVYBLWIHNVQMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F4NO2/c13-9-2-1-8(3-10(9)14)21-5-7(20)4-19-6-12(17,18)11(15)16/h1-3,7,11,19-20H,4-6H2.
What are the key properties of 1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol?
1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol has a molecular weight of 350.14 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol is sourced from PubChem (CID 106291336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).