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

C15H21F2NO3 — CID 60782859

IUPAC4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid
SMILESCC(CCc1ccc(OC(F)F)cc1)NCCCC(=O)O
InChIInChI=1S/C15H21F2NO3/c1-11(18-10-2-3-14(19)20)4-5-12-6-8-13(9-7-12)21-15(16)17/h6-9,11,15,18H,2-5,10H2,1H3,(H,19,20)
InChIKeyWVKXIESGJCJGTM-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.06
Rot. Bonds10

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

4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid (PubChem CID 60782859) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid
PubChem CID60782859
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid
SMILESCC(CCc1ccc(OC(F)F)cc1)NCCCC(=O)O
InChIInChI=1S/C15H21F2NO3/c1-11(18-10-2-3-14(19)20)4-5-12-6-8-13(9-7-12)21-15(16)17/h6-9,11,15,18H,2-5,10H2,1H3,(H,19,20)
InChIKeyWVKXIESGJCJGTM-UHFFFAOYSA-N
XLogP3.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.06
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

2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
CID 43247467
N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
CID 60889875
4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid
CID 54920474
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 54920730
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
4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid
CID 122035922
4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
CID 103902504
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid?
The IUPAC name of 4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid (CID 60782859) is 4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid is CC(CCc1ccc(OC(F)F)cc1)NCCCC(=O)O.
What is the InChIKey of 4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid?
The InChIKey is WVKXIESGJCJGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-11(18-10-2-3-14(19)20)4-5-12-6-8-13(9-7-12)21-15(16)17/h6-9,11,15,18H,2-5,10H2,1H3,(H,19,20).
What are the key properties of 4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid?
4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid has a molecular weight of 301.33 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid is sourced from PubChem (CID 60782859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).