[2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate

C16H8ClF8NO2 — CID 171507331

IUPAC[2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)Oc1cccc(C(F)(F)F)c1C(F)(F)F)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C16H8ClF8NO2/c1-26(9-6-5-8(18)12(17)13(9)19)14(27)28-10-4-2-3-7(15(20,21)22)11(10)16(23,24)25/h2-6H,1H3/i1D3
InChIKeyVKPNOJJZOPLMGS-FIBGUPNXSA-N
MW436.70 g/mol
LogP6.29
Rot. Bonds3

About [2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate

[2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate (PubChem CID 171507331) has the molecular formula C16H8ClF8NO2 and a molecular weight of 436.70 g/mol. Its IUPAC name is [2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate.

Molecular Properties

Compound Name[2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate
PubChem CID171507331
Molecular FormulaC16H8ClF8NO2
Molecular Weight436.70 g/mol
Exact Mass436.03
IUPAC Name[2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)Oc1cccc(C(F)(F)F)c1C(F)(F)F)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C16H8ClF8NO2/c1-26(9-6-5-8(18)12(17)13(9)19)14(27)28-10-4-2-3-7(15(20,21)22)11(10)16(23,24)25/h2-6H,1H3/i1D3
InChIKeyVKPNOJJZOPLMGS-FIBGUPNXSA-N
XLogP6.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 171837155
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(2-fluorophenyl) N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
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aminomethyl 2-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]oxy-6-cyano-3-(trifluoromethyl)benzenecarboximidate;ethane;1,1,1-trifluoroethane
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[3-hydroxy-2-(trifluoromethyl)phenyl] acetate
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CID 171507536
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
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[4-chloro-2-(trifluoromethyl)phenyl] N-methyl-N-[3-(tetrazol-1-yl)phenyl]carbamate
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N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-dimethoxybenzamide
CID 18892483
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate?
The IUPAC name of [2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate (CID 171507331) is [2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate.
What is the SMILES notation for [2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate?
The canonical SMILES for [2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate is [2H]C([2H])([2H])N(C(=O)Oc1cccc(C(F)(F)F)c1C(F)(F)F)c1ccc(F)c(Cl)c1F.
What is the InChIKey of [2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate?
The InChIKey is VKPNOJJZOPLMGS-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H8ClF8NO2/c1-26(9-6-5-8(18)12(17)13(9)19)14(27)28-10-4-2-3-7(15(20,21)22)11(10)16(23,24)25/h2-6H,1H3/i1D3.
What are the key properties of [2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate?
[2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate has a molecular weight of 436.70 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate is sourced from PubChem (CID 171507331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).