4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid

C15H21F2NO3 — CID 43754267

IUPAC4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(C)(CCc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C15H21F2NO3/c1-10(2)18-15(3,13(19)20)9-8-11-4-6-12(7-5-11)21-14(16)17/h4-7,10,14,18H,8-9H2,1-3H3,(H,19,20)
InChIKeyWZHWZOWKXCFUPN-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.06
Rot. Bonds8

About 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid

4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid (PubChem CID 43754267) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid
PubChem CID43754267
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(C)(CCc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C15H21F2NO3/c1-10(2)18-15(3,13(19)20)9-8-11-4-6-12(7-5-11)21-14(16)17/h4-7,10,14,18H,8-9H2,1-3H3,(H,19,20)
InChIKeyWZHWZOWKXCFUPN-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate
CID 60786071
methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate
CID 55048145
2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 61024807
5-[4-(difluoromethoxy)phenyl]-3-methyl-3-(methylamino)pentanoic acid
CID 65236992
3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 107709862
1-(3,3-difluorobutyl)-4-(difluoromethoxy)benzene
CID 142625431
4-[4-(difluoromethoxy)phenyl]-1,1-difluoro-2-methylbutan-2-ol
CID 80605943
5-[4-(difluoromethoxy)phenyl]-3-methyl-3-(methylamino)pentan-1-ol
CID 65234748
2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119225804
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
CID 43247467
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114
4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302546

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid (CID 43754267) is 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid is CC(C)NC(C)(CCc1ccc(OC(F)F)cc1)C(=O)O.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid?
The InChIKey is WZHWZOWKXCFUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-10(2)18-15(3,13(19)20)9-8-11-4-6-12(7-5-11)21-14(16)17/h4-7,10,14,18H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid?
4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid has a molecular weight of 301.33 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 43754267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).