3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione

C14H14FNO4 — CID 145467661

IUPAC3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCOC(c1ccc(-c2c(O)c(=O)c2=O)cc1)C(N)CF
InChIInChI=1S/C14H14FNO4/c1-20-14(9(16)6-15)8-4-2-7(3-5-8)10-11(17)13(19)12(10)18/h2-5,9,14,17H,6,16H2,1H3
InChIKeyWEBXKUUELDRNRK-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.64
Rot. Bonds5

About 3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione

3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 145467661) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID145467661
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Name3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCOC(c1ccc(-c2c(O)c(=O)c2=O)cc1)C(N)CF
InChIInChI=1S/C14H14FNO4/c1-20-14(9(16)6-15)8-4-2-7(3-5-8)10-11(17)13(19)12(10)18/h2-5,9,14,17H,6,16H2,1H3
InChIKeyWEBXKUUELDRNRK-UHFFFAOYSA-N
XLogP0.64
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline
CID 134395559
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzenethiol
CID 145467283
5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]pyrimidin-2-amine
CID 75104520
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide
CID 134395435
3-amino-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclobut-3-ene-1,2-dione
CID 71066513
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzamide
CID 134395527
N-[[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]methyl]methanesulfonamide
CID 90088134
(1R,2S)-3-fluoro-1-[4-(3-fluoropropylsulfanyl)phenyl]-1-methoxypropan-2-amine
CID 134395722
[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 145468052
N-[4-amino-1-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]butyl]hydroxylamine
CID 145467624
3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine
CID 145467339
N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 145467368

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 145467661) is 3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione is COC(c1ccc(-c2c(O)c(=O)c2=O)cc1)C(N)CF.
What is the InChIKey of 3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is WEBXKUUELDRNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4/c1-20-14(9(16)6-15)8-4-2-7(3-5-8)10-11(17)13(19)12(10)18/h2-5,9,14,17H,6,16H2,1H3.
What are the key properties of 3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 279.27 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 145467661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).