CID 163371673

C13H13BFNO3 — CID 163371673

IUPAC—
SMILES[B]c1ccc(C(=O)N(CC(=O)O)CC2CC2F)cc1
InChIInChI=1S/C13H13BFNO3/c14-10-3-1-8(2-4-10)13(19)16(7-12(17)18)6-9-5-11(9)15/h1-4,9,11H,5-7H2,(H,17,18)
InChIKeyVJSLUDKKSXOBNV-UHFFFAOYSA-N
MW261.06 g/mol
LogP0.37
Rot. Bonds5

About CID 163371673

CID 163371673 (PubChem CID 163371673) has the molecular formula C13H13BFNO3 and a molecular weight of 261.06 g/mol.

Molecular Properties

Compound NameCID 163371673
PubChem CID163371673
Molecular FormulaC13H13BFNO3
Molecular Weight261.06 g/mol
Exact Mass261.10
IUPAC Name—
SMILES[B]c1ccc(C(=O)N(CC(=O)O)CC2CC2F)cc1
InChIInChI=1S/C13H13BFNO3/c14-10-3-1-8(2-4-10)13(19)16(7-12(17)18)6-9-5-11(9)15/h1-4,9,11H,5-7H2,(H,17,18)
InChIKeyVJSLUDKKSXOBNV-UHFFFAOYSA-N
XLogP0.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.06
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid
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2-[cyclopropylmethyl-(2-fluoropyridine-4-carbonyl)amino]acetic acid
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2-[2-(dimethylamino)ethyl-[4-(hydroxymethyl)benzoyl]amino]acetic acid
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2-[cyclopropylmethyl-(4-fluoro-3-methoxybenzoyl)amino]acetic acid
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2-[cyclopropylmethyl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 43655080
N-[2-[(5-chloropyrimidin-2-yl)amino]-2-oxoethyl]-3-fluoro-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4-(trifluoromethyl)benzamide;ethane
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2-[[4-[(cyclopentanecarbonylamino)methyl]benzoyl]-ethylamino]acetic acid
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2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid
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2-[benzoyl(propyl)amino]acetic acid
CID 61011930

Frequently Asked Questions

What is the IUPAC name of CID 163371673?
The IUPAC name of CID 163371673 (CID 163371673) is not available.
What is the SMILES notation for CID 163371673?
The canonical SMILES for CID 163371673 is [B]c1ccc(C(=O)N(CC(=O)O)CC2CC2F)cc1.
What is the InChIKey of CID 163371673?
The InChIKey is VJSLUDKKSXOBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BFNO3/c14-10-3-1-8(2-4-10)13(19)16(7-12(17)18)6-9-5-11(9)15/h1-4,9,11H,5-7H2,(H,17,18).
What are the key properties of CID 163371673?
CID 163371673 has a molecular weight of 261.06 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163371673 is sourced from PubChem (CID 163371673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).