4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid

C14H19F2NO2S — CID 64709839

IUPAC4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)Sc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H19F2NO2S/c1-4-17-14(3,13(18)19)8-9(2)20-12-6-5-10(15)7-11(12)16/h5-7,9,17H,4,8H2,1-3H3,(H,18,19)
InChIKeyPAUYIOKKDVBHLY-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.29
Rot. Bonds7

About 4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid

4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid (PubChem CID 64709839) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
PubChem CID64709839
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Name4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)Sc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H19F2NO2S/c1-4-17-14(3,13(18)19)8-9(2)20-12-6-5-10(15)7-11(12)16/h5-7,9,17H,4,8H2,1-3H3,(H,18,19)
InChIKeyPAUYIOKKDVBHLY-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid (CID 64709839) is 4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid is CCNC(C)(CC(C)Sc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid?
The InChIKey is PAUYIOKKDVBHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-4-17-14(3,13(18)19)8-9(2)20-12-6-5-10(15)7-11(12)16/h5-7,9,17H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid?
4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid has a molecular weight of 303.37 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid is sourced from PubChem (CID 64709839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).