[2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate

C19H9ClF6N2O4 — CID 90971455

IUPAC[2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C19H9ClF6N2O4/c20-12-3-1-2-4-13(12)31-16-14(32-17(29)30)8-27-15(28-16)9-5-10(18(21,22)23)7-11(6-9)19(24,25)26/h1-8H,(H,29,30)
InChIKeyPNTRQVVRMFHKPG-UHFFFAOYSA-N
MW478.73 g/mol
LogP6.68
Rot. Bonds4

About [2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate

[2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate (PubChem CID 90971455) has the molecular formula C19H9ClF6N2O4 and a molecular weight of 478.73 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate
PubChem CID90971455
Molecular FormulaC19H9ClF6N2O4
Molecular Weight478.73 g/mol
Exact Mass478.02
IUPAC Name[2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C19H9ClF6N2O4/c20-12-3-1-2-4-13(12)31-16-14(32-17(29)30)8-27-15(28-16)9-5-10(18(21,22)23)7-11(6-9)19(24,25)26/h1-8H,(H,29,30)
InChIKeyPNTRQVVRMFHKPG-UHFFFAOYSA-N
XLogP6.68
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.73
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,3-dichlorophenoxy)-2-phenylpyrimidin-5-yl] hydrogen carbonate
CID 69385267
4-(2-chlorophenoxy)-2-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid
CID 11856159
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol
CID 22674336
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid
CID 1487270
(4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate
CID 67801481
[4-(2,5-dimethylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate
CID 69385130
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
3-chloro-2-(2-iodophenoxy)-5-(trifluoromethyl)pyridine
CID 63529961
2-(2-chlorophenoxy)-6-phenylpyridine-3-carboxylic acid
CID 59585000
4-(2-chlorophenoxy)-2-(trifluoromethyl)benzoic acid
CID 62703071
2-(2-chloro-4-fluorophenoxy)-N-oxido-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175125142
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl] acetate
CID 3365466

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate (CID 90971455) is [2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate is O=C(O)Oc1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1Oc1ccccc1Cl.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate?
The InChIKey is PNTRQVVRMFHKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF6N2O4/c20-12-3-1-2-4-13(12)31-16-14(32-17(29)30)8-27-15(28-16)9-5-10(18(21,22)23)7-11(6-9)19(24,25)26/h1-8H,(H,29,30).
What are the key properties of [2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate?
[2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 478.73 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-chlorophenoxy)pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 90971455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).