CID 174928959

C19H27BCl2F3NO3 — CID 174928959

IUPAC—
SMILESCl.Cl.[B]OC(=O)C(CCCC)C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C19H25BF3NO3.2ClH/c1-2-3-7-17(18(25)27-20)15-8-10-24(11-9-15)13-14-5-4-6-16(12-14)26-19(21,22)23;;/h4-6,12,15,17H,2-3,7-11,13H2,1H3;2*1H
InChIKeyXFFSICYQKAHZKC-UHFFFAOYSA-N
MW456.14 g/mol
LogP5.07
Rot. Bonds8

About CID 174928959

CID 174928959 (PubChem CID 174928959) has the molecular formula C19H27BCl2F3NO3 and a molecular weight of 456.14 g/mol.

Molecular Properties

Compound NameCID 174928959
PubChem CID174928959
Molecular FormulaC19H27BCl2F3NO3
Molecular Weight456.14 g/mol
Exact Mass455.14
IUPAC Name—
SMILESCl.Cl.[B]OC(=O)C(CCCC)C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C19H25BF3NO3.2ClH/c1-2-3-7-17(18(25)27-20)15-8-10-24(11-9-15)13-14-5-4-6-16(12-14)26-19(21,22)23;;/h4-6,12,15,17H,2-3,7-11,13H2,1H3;2*1H
InChIKeyXFFSICYQKAHZKC-UHFFFAOYSA-N
XLogP5.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.14
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
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methylamino-[3-oxo-1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propyl]carbamic acid
CID 87460734
CID 174927847
CID 174927847
2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]acetamide
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1-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanol
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(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
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CID 4544564

Frequently Asked Questions

What is the IUPAC name of CID 174928959?
The IUPAC name of CID 174928959 (CID 174928959) is not available.
What is the SMILES notation for CID 174928959?
The canonical SMILES for CID 174928959 is Cl.Cl.[B]OC(=O)C(CCCC)C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of CID 174928959?
The InChIKey is XFFSICYQKAHZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BF3NO3.2ClH/c1-2-3-7-17(18(25)27-20)15-8-10-24(11-9-15)13-14-5-4-6-16(12-14)26-19(21,22)23;;/h4-6,12,15,17H,2-3,7-11,13H2,1H3;2*1H.
What are the key properties of CID 174928959?
CID 174928959 has a molecular weight of 456.14 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174928959 is sourced from PubChem (CID 174928959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).