2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid

C14H19F2NO3 — CID 65057880

IUPAC2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H19F2NO3/c1-3-10(2)17(9-13(18)19)8-11-4-6-12(7-5-11)20-14(15)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyOJLXMGPRXBUTAV-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.97
Rot. Bonds8

About 2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid

2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid (PubChem CID 65057880) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
PubChem CID65057880
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Name2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H19F2NO3/c1-3-10(2)17(9-13(18)19)8-11-4-6-12(7-5-11)20-14(15)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyOJLXMGPRXBUTAV-UHFFFAOYSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 65065686
2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-butan-2-ylamino]acetic acid
CID 65057445
2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid
CID 65057535
2-(butan-2-ylamino)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 60646782
2-[(4-butoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043977
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 62855560
2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65056837
(2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099933
(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-N,2-dimethylpent-2-enamide
CID 94082091
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
CID 65056950
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid (CID 65057880) is 2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid is CCC(C)N(CC(=O)O)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid?
The InChIKey is OJLXMGPRXBUTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-3-10(2)17(9-13(18)19)8-11-4-6-12(7-5-11)20-14(15)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid?
2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid has a molecular weight of 287.31 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 65057880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).