4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid

C12H15F2NO2 — CID 117359457

IUPAC4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(CC(F)F)cc1
InChIInChI=1S/C12H15F2NO2/c13-11(14)7-8-1-3-9(4-2-8)10(15)5-6-12(16)17/h1-4,10-11H,5-7,15H2,(H,16,17)
InChIKeyNYDAFIQGLOIFMG-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.36
Rot. Bonds6

About 4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid

4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid (PubChem CID 117359457) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
PubChem CID117359457
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(CC(F)F)cc1
InChIInChI=1S/C12H15F2NO2/c13-11(14)7-8-1-3-9(4-2-8)10(15)5-6-12(16)17/h1-4,10-11H,5-7,15H2,(H,16,17)
InChIKeyNYDAFIQGLOIFMG-UHFFFAOYSA-N
XLogP2.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359454
(5S)-5-amino-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 28931162
4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid
CID 117364214
4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid
CID 117319626
2-amino-2-[4-(2,2-difluoroethyl)phenyl]ethanol
CID 84669975
4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid
CID 117379638
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117
(4R)-4-amino-4-(4-phenoxyphenyl)butanoic acid
CID 28744353
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid
CID 117444732
4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 117470899

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid (CID 117359457) is 4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid is NC(CCC(=O)O)c1ccc(CC(F)F)cc1.
What is the InChIKey of 4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid?
The InChIKey is NYDAFIQGLOIFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c13-11(14)7-8-1-3-9(4-2-8)10(15)5-6-12(16)17/h1-4,10-11H,5-7,15H2,(H,16,17).
What are the key properties of 4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid?
4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid is sourced from PubChem (CID 117359457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).