CID 171837155

C19H13B3ClF8NO2 — CID 171837155

IUPAC—
SMILESCC.[B]C([B])([B])N(C(=O)Oc1c(C)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C17H7B3ClF8NO2.C2H6/c1-6-4-7(15(24,25)26)5-8(16(27,28)29)13(6)32-14(31)30(17(18,19)20)10-3-2-9(22)11(21)12(10)23;1-2/h2-5H,1H3;1-2H3
InChIKeyIVYHMYUQONDWJL-UHFFFAOYSA-N
MW507.19 g/mol
LogP6.11
Rot. Bonds3

About CID 171837155

CID 171837155 (PubChem CID 171837155) has the molecular formula C19H13B3ClF8NO2 and a molecular weight of 507.19 g/mol.

Molecular Properties

Compound NameCID 171837155
PubChem CID171837155
Molecular FormulaC19H13B3ClF8NO2
Molecular Weight507.19 g/mol
Exact Mass507.08
IUPAC Name—
SMILESCC.[B]C([B])([B])N(C(=O)Oc1c(C)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C17H7B3ClF8NO2.C2H6/c1-6-4-7(15(24,25)26)5-8(16(27,28)29)13(6)32-14(31)30(17(18,19)20)10-3-2-9(22)11(21)12(10)23;1-2/h2-5H,1H3;1-2H3
InChIKeyIVYHMYUQONDWJL-UHFFFAOYSA-N
XLogP6.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.19
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate
CID 171507536
[2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate
CID 171507243
[2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate
CID 171507331
CID 171837227
CID 171837227
2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide
CID 171507108
CID 171507118
CID 171507118
[2-ethynyl-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171837134
[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate
CID 171507088
aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane
CID 171837479
[2-[(Z)-1,2-diaminoethenyl]-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate
CID 171837264
1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate
CID 130209980
(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737821

Frequently Asked Questions

What is the IUPAC name of CID 171837155?
The IUPAC name of CID 171837155 (CID 171837155) is not available.
What is the SMILES notation for CID 171837155?
The canonical SMILES for CID 171837155 is CC.[B]C([B])([B])N(C(=O)Oc1c(C)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)c(Cl)c1F.
What is the InChIKey of CID 171837155?
The InChIKey is IVYHMYUQONDWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7B3ClF8NO2.C2H6/c1-6-4-7(15(24,25)26)5-8(16(27,28)29)13(6)32-14(31)30(17(18,19)20)10-3-2-9(22)11(21)12(10)23;1-2/h2-5H,1H3;1-2H3.
What are the key properties of CID 171837155?
CID 171837155 has a molecular weight of 507.19 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171837155 is sourced from PubChem (CID 171837155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).