2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid

C14H19F2NO3 — CID 65056837

IUPAC2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H19F2NO3/c1-9(2)17(8-13(18)19)10(3)11-4-6-12(7-5-11)20-14(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,18,19)
InChIKeyKZMSFWFZLVEASO-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.14
Rot. Bonds7

About 2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid

2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid (PubChem CID 65056837) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
PubChem CID65056837
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Name2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H19F2NO3/c1-9(2)17(8-13(18)19)10(3)11-4-6-12(7-5-11)20-14(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,18,19)
InChIKeyKZMSFWFZLVEASO-UHFFFAOYSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65057290
2-[propan-2-yl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65057052
3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid
CID 65066943
2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 65065686
2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65057333
2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 65057880
(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
CID 13118566
4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid
CID 117364214
2-[2-methylpropyl-[1-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid
CID 65063760
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid
CID 94426491
3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid
CID 65060709
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 54920730

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid (CID 65056837) is 2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(C)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid?
The InChIKey is KZMSFWFZLVEASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-9(2)17(8-13(18)19)10(3)11-4-6-12(7-5-11)20-14(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid?
2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid has a molecular weight of 287.31 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 65056837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).