[1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium

C12H16FN2O3+ — CID 155655107

IUPAC[1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium
SMILES[NH3+]C(CCC(=O)Nc1ccccc1CF)C(=O)O
InChIInChI=1S/C12H15FN2O3/c13-7-8-3-1-2-4-10(8)15-11(16)6-5-9(14)12(17)18/h1-4,9H,5-7,14H2,(H,15,16)(H,17,18)/p+1
InChIKeyQKUXQMURWWKBHT-UHFFFAOYSA-O
MW255.27 g/mol
LogP0.57
Rot. Bonds6

About [1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium

[1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium (PubChem CID 155655107) has the molecular formula C12H16FN2O3+ and a molecular weight of 255.27 g/mol. Its IUPAC name is [1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium.

Molecular Properties

Compound Name[1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium
PubChem CID155655107
Molecular FormulaC12H16FN2O3+
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name[1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium
SMILES[NH3+]C(CCC(=O)Nc1ccccc1CF)C(=O)O
InChIInChI=1S/C12H15FN2O3/c13-7-8-3-1-2-4-10(8)15-11(16)6-5-9(14)12(17)18/h1-4,9H,5-7,14H2,(H,15,16)(H,17,18)/p+1
InChIKeyQKUXQMURWWKBHT-UHFFFAOYSA-O
XLogP0.57
TPSA94.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid
CID 139477651
(2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid
CID 155427318
N-[2-(2-methylpropyl)phenyl]butanamide
CID 130436413
N-[2-[(dimethylamino)methyl]phenyl]-4-hydroxypentanamide
CID 79204978
N-[2-(bromomethyl)phenyl]butanamide
CID 70105715
4-amino-N-(2-propylphenyl)pentanamide;hydrochloride
CID 120559764
2-methyl-5-oxo-5-(2-propan-2-ylanilino)pentanoic acid
CID 112517159
2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 119218364
4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
5-[2-(methylaminomethyl)anilino]-5-oxopentanoic acid
CID 61404005
2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid
CID 62536315
3-[2-(3-cyclopentylpropanoylamino)phenyl]propanoic acid
CID 107272399

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium?
The IUPAC name of [1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium (CID 155655107) is [1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium.
What is the SMILES notation for [1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium?
The canonical SMILES for [1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium is [NH3+]C(CCC(=O)Nc1ccccc1CF)C(=O)O.
What is the InChIKey of [1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium?
The InChIKey is QKUXQMURWWKBHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15FN2O3/c13-7-8-3-1-2-4-10(8)15-11(16)6-5-9(14)12(17)18/h1-4,9H,5-7,14H2,(H,15,16)(H,17,18)/p+1.
What are the key properties of [1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium?
[1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium has a molecular weight of 255.27 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium is sourced from PubChem (CID 155655107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).