4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid

C15H21F2NO3 — CID 64719812

IUPAC4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)Oc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C15H21F2NO3/c1-4-5-18-15(3,14(19)20)9-10(2)21-13-7-11(16)6-12(17)8-13/h6-8,10,18H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyRGAVUOXGSVDHFJ-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.97
Rot. Bonds8

About 4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid

4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid (PubChem CID 64719812) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid
PubChem CID64719812
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)Oc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C15H21F2NO3/c1-4-5-18-15(3,14(19)20)9-10(2)21-13-7-11(16)6-12(17)8-13/h6-8,10,18H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyRGAVUOXGSVDHFJ-UHFFFAOYSA-N
XLogP2.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 64706231
4-(3-ethylphenoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 64706561
2-methyl-4-(2-methylbutan-2-yloxy)-2-(propylamino)pentanoic acid
CID 64708806
2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylpentanamide
CID 64720260
2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid
CID 82959471
2-(ethylamino)-4-(3-ethylphenoxy)-2-methylpentanoic acid
CID 64707386
4-(3-methoxyphenoxy)-2-methyl-2-(propylamino)pentanamide
CID 64706836
2-methyl-4-(2-propoxyethoxy)-2-(propylamino)pentanoic acid
CID 64720042
4-[3-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)pentanamide
CID 64707747
2-methyl-3-pentan-2-yloxy-2-(propylamino)propanoic acid
CID 102984225
3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 62786393
2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid
CID 64712091

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid?
The IUPAC name of 4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid (CID 64719812) is 4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid.
What is the SMILES notation for 4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid?
The canonical SMILES for 4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid is CCCNC(C)(CC(C)Oc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of 4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid?
The InChIKey is RGAVUOXGSVDHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-4-5-18-15(3,14(19)20)9-10(2)21-13-7-11(16)6-12(17)8-13/h6-8,10,18H,4-5,9H2,1-3H3,(H,19,20).
What are the key properties of 4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid?
4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid has a molecular weight of 301.33 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid is sourced from PubChem (CID 64719812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).