4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol

C13H16F5NO2 — CID 64806058

IUPAC4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5NO2/c1-2-4-19-7(6-20)3-5-21-13-11(17)9(15)8(14)10(16)12(13)18/h7,19-20H,2-6H2,1H3
InChIKeyCBSDBMPPPGPCDN-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.51
Rot. Bonds8

About 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol

4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol (PubChem CID 64806058) has the molecular formula C13H16F5NO2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol
PubChem CID64806058
Molecular FormulaC13H16F5NO2
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Name4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5NO2/c1-2-4-19-7(6-20)3-5-21-13-11(17)9(15)8(14)10(16)12(13)18/h7,19-20H,2-6H2,1H3
InChIKeyCBSDBMPPPGPCDN-UHFFFAOYSA-N
XLogP2.51
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile
CID 63029616
4-(3-fluorophenoxy)-2-(propylamino)butan-1-ol
CID 64804364
4-[4-(2-hydroxyethyl)phenoxy]-2-(propylamino)butan-1-ol
CID 107710142
4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol
CID 64807111
4-(3-methylcyclohexyl)oxy-2-(propylamino)butan-1-ol
CID 64810001
4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol
CID 114342744
4-[3-(dimethylamino)phenoxy]-2-(propylamino)butan-1-ol
CID 64809761
3-propoxy-2-(propylamino)propan-1-ol
CID 64808128
4-(4-propoxyphenoxy)-3-(propylamino)butan-1-ol
CID 64899515
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol
CID 64804749
4-(2,6-difluorophenoxy)-2-(propylamino)butanoic acid
CID 81269196
3-(2-cyclopropylethoxy)-2-(propylamino)propan-1-ol
CID 106206742

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol?
The IUPAC name of 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol (CID 64806058) is 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol is CCCNC(CO)CCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol?
The InChIKey is CBSDBMPPPGPCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO2/c1-2-4-19-7(6-20)3-5-21-13-11(17)9(15)8(14)10(16)12(13)18/h7,19-20H,2-6H2,1H3.
What are the key properties of 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol?
4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol has a molecular weight of 313.27 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol is sourced from PubChem (CID 64806058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).