4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid

C11H13F2NO3 — CID 117364212

IUPAC4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccccc1OC(F)F
InChIInChI=1S/C11H13F2NO3/c12-11(13)17-9-4-2-1-3-7(9)8(14)5-6-10(15)16/h1-4,8,11H,5-6,14H2,(H,15,16)
InChIKeyILLQBDPEHVGNFQ-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.15
Rot. Bonds6

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

4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid (PubChem CID 117364212) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid
PubChem CID117364212
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccccc1OC(F)F
InChIInChI=1S/C11H13F2NO3/c12-11(13)17-9-4-2-1-3-7(9)8(14)5-6-10(15)16/h1-4,8,11H,5-6,14H2,(H,15,16)
InChIKeyILLQBDPEHVGNFQ-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

1-[2-(difluoromethoxy)phenyl]-3-phenylpropan-1-amine
CID 115794253
4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid
CID 117482244
(1S)-1-[2-(difluoromethoxy)phenyl]ethane-1,2-diamine
CID 66517155
(1R)-1-[2-(difluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171211366
4-amino-4-(2-aminophenyl)butanoic acid
CID 55297082
4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid
CID 117364214
5-amino-5-(2-ethoxyphenyl)pentanoic acid
CID 82367142
(1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171211394
1-[2-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)ethanamine
CID 61078331
4-amino-4-[2-(2-methoxypropan-2-yl)phenyl]butanoic acid
CID 117115917
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
(4R)-4-amino-4-(2-fluoro-3-pyridinyl)butanoic acid
CID 55265569

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid (CID 117364212) is 4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid is NC(CCC(=O)O)c1ccccc1OC(F)F.
What is the InChIKey of 4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid?
The InChIKey is ILLQBDPEHVGNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c12-11(13)17-9-4-2-1-3-7(9)8(14)5-6-10(15)16/h1-4,8,11H,5-6,14H2,(H,15,16).
What are the key properties of 4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid?
4-amino-4-[2-(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-[2-(difluoromethoxy)phenyl]butanoic acid is sourced from PubChem (CID 117364212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).