4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid

C11H13F2NO3 — CID 117364214

IUPAC4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H13F2NO3/c12-11(13)17-8-3-1-7(2-4-8)9(14)5-6-10(15)16/h1-4,9,11H,5-6,14H2,(H,15,16)
InChIKeyAKKDFIFTYLLFTM-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.15
Rot. Bonds6

About 4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid

4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid (PubChem CID 117364214) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid
PubChem CID117364214
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H13F2NO3/c12-11(13)17-8-3-1-7(2-4-8)9(14)5-6-10(15)16/h1-4,9,11H,5-6,14H2,(H,15,16)
InChIKeyAKKDFIFTYLLFTM-UHFFFAOYSA-N
XLogP2.15
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
(4R)-4-amino-4-(4-phenoxyphenyl)butanoic acid
CID 28744353
(3S)-3-amino-3-[4-(difluoromethoxy)phenyl]propanamide
CID 29059969
4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359457
4-amino-4-[4-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117415418
(1R)-1-[4-(difluoromethoxy)phenyl]pentane-1,5-diamine
CID 171206167
ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
CID 43147898
(1R)-1-[4-(difluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171206168
methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
CID 174705729
4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid
CID 117364212
4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid
CID 117319626
4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid
CID 117447904

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid (CID 117364214) is 4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid is NC(CCC(=O)O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid?
The InChIKey is AKKDFIFTYLLFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c12-11(13)17-8-3-1-7(2-4-8)9(14)5-6-10(15)16/h1-4,9,11H,5-6,14H2,(H,15,16).
What are the key properties of 4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid?
4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid has a molecular weight of 245.22 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid is sourced from PubChem (CID 117364214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).