CID 168972349

C20H20BClFN — CID 168972349

IUPAC—
SMILES[B]c1ccc(C(C)c2[nH]c3ccc(Cl)cc3c2CCCC)c(F)c1
InChIInChI=1S/C20H20BClFN/c1-3-4-5-16-17-11-14(22)7-9-19(17)24-20(16)12(2)15-8-6-13(21)10-18(15)23/h6-12,24H,3-5H2,1-2H3
InChIKeyUEYBUMFMYYQUMR-UHFFFAOYSA-N
MW339.65 g/mol
LogP5.25
Rot. Bonds5

About CID 168972349

CID 168972349 (PubChem CID 168972349) has the molecular formula C20H20BClFN and a molecular weight of 339.65 g/mol.

Molecular Properties

Compound NameCID 168972349
PubChem CID168972349
Molecular FormulaC20H20BClFN
Molecular Weight339.65 g/mol
Exact Mass339.14
IUPAC Name—
SMILES[B]c1ccc(C(C)c2[nH]c3ccc(Cl)cc3c2CCCC)c(F)c1
InChIInChI=1S/C20H20BClFN/c1-3-4-5-16-17-11-14(22)7-9-19(17)24-20(16)12(2)15-8-6-13(21)10-18(15)23/h6-12,24H,3-5H2,1-2H3
InChIKeyUEYBUMFMYYQUMR-UHFFFAOYSA-N
XLogP5.25
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-5-chloro-2-[1-(4-propylphenyl)ethyl]-1H-indole
CID 168972622
3-butyl-5-chloro-2-[1-(4-ethyl-2-fluorophenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972695
3-butyl-5-chloro-2-[1-(2,3-difluoro-4-methylphenyl)ethyl]-1H-indole;N-[(E)-pent-2-en-2-yl]butan-2-imine;3,3,3-trifluoro-2-methylprop-1-ene
CID 168972421
3-butyl-2-[1-(4-butylphenyl)ethyl]-5-chloro-6-fluoro-1H-indole
CID 168972759
3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972325
4-[1-(3-butyl-5-chloro-6-fluoro-1H-indol-2-yl)ethyl]benzonitrile
CID 168972363
3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine
CID 168972420
3-butyl-5-chloro-2-[1-(4-ethylphenyl)ethyl]-1H-indole;1-propoxypropane;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
CID 168972315
2-[1-(5-hydroxy-1H-indol-3-yl)ethyl]-3-propyl-1H-indol-5-ol
CID 152819543
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-ethylethanamine
CID 82496893
4-[5-chloro-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3990175
1-butan-2-yl-4-chloro-2-fluorobenzene
CID 54159004

Frequently Asked Questions

What is the IUPAC name of CID 168972349?
The IUPAC name of CID 168972349 (CID 168972349) is not available.
What is the SMILES notation for CID 168972349?
The canonical SMILES for CID 168972349 is [B]c1ccc(C(C)c2[nH]c3ccc(Cl)cc3c2CCCC)c(F)c1.
What is the InChIKey of CID 168972349?
The InChIKey is UEYBUMFMYYQUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BClFN/c1-3-4-5-16-17-11-14(22)7-9-19(17)24-20(16)12(2)15-8-6-13(21)10-18(15)23/h6-12,24H,3-5H2,1-2H3.
What are the key properties of CID 168972349?
CID 168972349 has a molecular weight of 339.65 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168972349 is sourced from PubChem (CID 168972349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).