4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile

C13H13F5N2O — CID 63029616

IUPAC4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F5N2O/c1-2-4-20-7(6-19)3-5-21-13-11(17)9(15)8(14)10(16)12(13)18/h7,20H,2-5H2,1H3
InChIKeyMPCKYAKAIFPIPH-UHFFFAOYSA-N
MW308.25 g/mol
LogP3.04
Rot. Bonds7

About 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile

4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile (PubChem CID 63029616) has the molecular formula C13H13F5N2O and a molecular weight of 308.25 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile
PubChem CID63029616
Molecular FormulaC13H13F5N2O
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F5N2O/c1-2-4-20-7(6-19)3-5-21-13-11(17)9(15)8(14)10(16)12(13)18/h7,20H,2-5H2,1H3
InChIKeyMPCKYAKAIFPIPH-UHFFFAOYSA-N
XLogP3.04
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
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

2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile
CID 63028844
4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butan-1-ol
CID 64806058
4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile
CID 63029977
4-(3-methylbutoxy)-2-(propylamino)butanenitrile
CID 63029560
4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile
CID 63028202
4-(3-methoxyphenoxy)-2-(propylamino)butanenitrile
CID 55144295
2-(propylamino)-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile
CID 66277224
4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile
CID 63027244
4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63028650
4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile
CID 79844716
4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile
CID 106448768
4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile
CID 63055475

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile (CID 63029616) is 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile is CCCNC(C#N)CCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile?
The InChIKey is MPCKYAKAIFPIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N2O/c1-2-4-20-7(6-19)3-5-21-13-11(17)9(15)8(14)10(16)12(13)18/h7,20H,2-5H2,1H3.
What are the key properties of 4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile?
4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile has a molecular weight of 308.25 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 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)butanenitrile is sourced from PubChem (CID 63029616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).