4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid

C16H23F2NO3 — CID 122126997

IUPAC4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid
SMILESCc1cc(CNCCC(C)(C)C(=O)O)c(OC(F)F)cc1C
InChIInChI=1S/C16H23F2NO3/c1-10-7-12(13(8-11(10)2)22-15(17)18)9-19-6-5-16(3,4)14(20)21/h7-8,15,19H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyNRCOKIRXASYKOV-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.50
Rot. Bonds8

About 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid

4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126997) has the molecular formula C16H23F2NO3 and a molecular weight of 315.36 g/mol. Its IUPAC name is 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126997
Molecular FormulaC16H23F2NO3
Molecular Weight315.36 g/mol
Exact Mass315.16
IUPAC Name4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid
SMILESCc1cc(CNCCC(C)(C)C(=O)O)c(OC(F)F)cc1C
InChIInChI=1S/C16H23F2NO3/c1-10-7-12(13(8-11(10)2)22-15(17)18)9-19-6-5-16(3,4)14(20)21/h7-8,15,19H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyNRCOKIRXASYKOV-UHFFFAOYSA-N
XLogP3.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127085
4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-3-methylbutan-1-ol
CID 111469652
4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127005
4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122084444
1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 111467294
4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126734
4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127304
4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126903
4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127365
2-[5-chloro-2-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171005300
2-(difluoromethoxy)-4,5-dimethylbenzoic acid
CID 131524654
4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126742

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid (CID 122126997) is 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid is Cc1cc(CNCCC(C)(C)C(=O)O)c(OC(F)F)cc1C.
What is the InChIKey of 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is NRCOKIRXASYKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO3/c1-10-7-12(13(8-11(10)2)22-15(17)18)9-19-6-5-16(3,4)14(20)21/h7-8,15,19H,5-6,9H2,1-4H3,(H,20,21).
What are the key properties of 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid?
4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 315.36 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).