CID 145100572

C13H16BFO2 — CID 145100572

IUPAC—
SMILES[B]c1ccc(CCCCCC(=O)OC)cc1F
InChIInChI=1S/C13H16BFO2/c1-17-13(16)6-4-2-3-5-10-7-8-11(14)12(15)9-10/h7-9H,2-6H2,1H3
InChIKeyGOLNINWLRVHYPF-UHFFFAOYSA-N
MW234.08 g/mol
LogP1.90
Rot. Bonds6

About CID 145100572

CID 145100572 (PubChem CID 145100572) has the molecular formula C13H16BFO2 and a molecular weight of 234.08 g/mol.

Molecular Properties

Compound NameCID 145100572
PubChem CID145100572
Molecular FormulaC13H16BFO2
Molecular Weight234.08 g/mol
Exact Mass234.12
IUPAC Name—
SMILES[B]c1ccc(CCCCCC(=O)OC)cc1F
InChIInChI=1S/C13H16BFO2/c1-17-13(16)6-4-2-3-5-10-7-8-11(14)12(15)9-10/h7-9H,2-6H2,1H3
InChIKeyGOLNINWLRVHYPF-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
CID 139937357
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate
CID 174575755
methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate
CID 172554290
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
methyl 5-(3-fluoro-5-methoxyphenyl)pentanoate
CID 169128266
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
CID 150135778
methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate
CID 115232572
methyl 3-(4-ethenyl-3-fluorophenyl)propanoate
CID 167531141
methyl 7-(3-chlorosulfonylphenyl)heptanoate
CID 134247439
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 4-[4-(4-fluorobenzoyl)phenyl]butanoate
CID 10756621

Frequently Asked Questions

What is the IUPAC name of CID 145100572?
The IUPAC name of CID 145100572 (CID 145100572) is not available.
What is the SMILES notation for CID 145100572?
The canonical SMILES for CID 145100572 is [B]c1ccc(CCCCCC(=O)OC)cc1F.
What is the InChIKey of CID 145100572?
The InChIKey is GOLNINWLRVHYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BFO2/c1-17-13(16)6-4-2-3-5-10-7-8-11(14)12(15)9-10/h7-9H,2-6H2,1H3.
What are the key properties of CID 145100572?
CID 145100572 has a molecular weight of 234.08 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145100572 is sourced from PubChem (CID 145100572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).