3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid

C14H19F2NO2 — CID 82319387

IUPAC3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
SMILESCC(C)CN(CC(C)C(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C14H19F2NO2/c1-9(2)7-17(8-10(3)14(18)19)13-6-11(15)4-5-12(13)16/h4-6,9-10H,7-8H2,1-3H3,(H,18,19)
InChIKeyDTNGOCKCXXBJLU-UHFFFAOYSA-N
MW271.31 g/mol
LogP3.15
Rot. Bonds6

About 3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid

3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid (PubChem CID 82319387) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
PubChem CID82319387
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
SMILESCC(C)CN(CC(C)C(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C14H19F2NO2/c1-9(2)7-17(8-10(3)14(18)19)13-6-11(15)4-5-12(13)16/h4-6,9-10H,7-8H2,1-3H3,(H,18,19)
InChIKeyDTNGOCKCXXBJLU-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216
3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319181
3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
CID 82317344
3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321057
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317923
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
(1R)-1-[2-[bis(2-methylpropyl)amino]-5-fluorophenyl]ethanol
CID 55184479
3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317425
2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
CID 82319389

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid (CID 82319387) is 3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid is CC(C)CN(CC(C)C(=O)O)c1cc(F)ccc1F.
What is the InChIKey of 3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid?
The InChIKey is DTNGOCKCXXBJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-9(2)7-17(8-10(3)14(18)19)13-6-11(15)4-5-12(13)16/h4-6,9-10H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid?
3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid has a molecular weight of 271.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82319387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).