2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid

C11H11ClFNO4 — CID 82364517

IUPAC2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid
SMILESO=C(O)CC(NCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C11H11ClFNO4/c12-7-2-1-3-8(13)6(7)5-14-9(11(17)18)4-10(15)16/h1-3,9,14H,4-5H2,(H,15,16)(H,17,18)
InChIKeyQNABTHISMFCZCF-UHFFFAOYSA-N
MW275.66 g/mol
LogP1.50
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid

2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid (PubChem CID 82364517) has the molecular formula C11H11ClFNO4 and a molecular weight of 275.66 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid
PubChem CID82364517
Molecular FormulaC11H11ClFNO4
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid
SMILESO=C(O)CC(NCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C11H11ClFNO4/c12-7-2-1-3-8(13)6(7)5-14-9(11(17)18)4-10(15)16/h1-3,9,14H,4-5H2,(H,15,16)(H,17,18)
InChIKeyQNABTHISMFCZCF-UHFFFAOYSA-N
XLogP1.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
CID 78910306
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
5-(2-chloro-6-fluorophenyl)-3-hydroxypentanoic acid
CID 82086344
(2S)-2-[(2-chloro-6-fluorophenyl)methylamino]propan-1-ol
CID 93082589
2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
(2R)-2-[(2-chloro-6-fluorophenyl)methyl]butanoic acid
CID 42327538
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528375
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528248
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid (CID 82364517) is 2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid is O=C(O)CC(NCc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid?
The InChIKey is QNABTHISMFCZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO4/c12-7-2-1-3-8(13)6(7)5-14-9(11(17)18)4-10(15)16/h1-3,9,14H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid?
2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid has a molecular weight of 275.66 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid is sourced from PubChem (CID 82364517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).