2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid

C13H17F2NO3 — CID 43247467

IUPAC2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
SMILESCC(CCc1ccc(OC(F)F)cc1)NCC(=O)O
InChIInChI=1S/C13H17F2NO3/c1-9(16-8-12(17)18)2-3-10-4-6-11(7-5-10)19-13(14)15/h4-7,9,13,16H,2-3,8H2,1H3,(H,17,18)
InChIKeyVFZASSPIZGZNFI-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.28
Rot. Bonds8

About 2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid

2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid (PubChem CID 43247467) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
PubChem CID43247467
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
SMILESCC(CCc1ccc(OC(F)F)cc1)NCC(=O)O
InChIInChI=1S/C13H17F2NO3/c1-9(16-8-12(17)18)2-3-10-4-6-11(7-5-10)19-13(14)15/h4-7,9,13,16H,2-3,8H2,1H3,(H,17,18)
InChIKeyVFZASSPIZGZNFI-UHFFFAOYSA-N
XLogP2.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid
CID 60782859
4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
CID 122036120
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
CID 43185229
4-[3-[[4-(difluoromethoxy)phenyl]methylamino]butyl]phenol
CID 119122210
N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine
CID 115896886
(2R)-2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]propan-1-ol
CID 114987010
N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
CID 60889875
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine
CID 82711474
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 7958328
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290998

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid?
The IUPAC name of 2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid (CID 43247467) is 2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid is CC(CCc1ccc(OC(F)F)cc1)NCC(=O)O.
What is the InChIKey of 2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid?
The InChIKey is VFZASSPIZGZNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-9(16-8-12(17)18)2-3-10-4-6-11(7-5-10)19-13(14)15/h4-7,9,13,16H,2-3,8H2,1H3,(H,17,18).
What are the key properties of 2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid?
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid has a molecular weight of 273.28 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid is sourced from PubChem (CID 43247467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).