3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol

C44H24Cl3F23O11 — CID 160818825

IUPAC3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol
SMILESC[C@@H](O)C(F)(F)F.C[C@@H](Oc1ccc(C(=O)O)cc1Cl)C(F)(F)F.C[C@@H](Oc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1Cl)C(F)(F)F.O=C(O)c1ccc(F)c(Cl)c1.O=C(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
InChIInChI=1S/C16H7ClF8O3.C10H8ClF3O3.C8F8O2.C7H4ClFO2.C3H5F3O/c1-5(16(23,24)25)27-8-3-2-6(4-7(8)17)15(26)28-14-12(21)10(19)9(18)11(20)13(14)22;1-5(10(12,13)14)17-8-3-2-6(9(15)16)4-7(8)11;9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16;8-5-3-4(7(10)11)1-2-6(5)9;1-2(7)3(4,5)6/h2-5H,1H3;2-5H,1H3,(H,15,16);;1-3H,(H,10,11);2,7H,1H3/t2*5-;;;2-/m11..1/s1
InChIKeySFGMQAFGLBHAJU-BXCPQKKVSA-N
MW1271.98 g/mol
LogP14.91
Rot. Bonds9

About 3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol

3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol (PubChem CID 160818825) has the molecular formula C44H24Cl3F23O11 and a molecular weight of 1271.98 g/mol. Its IUPAC name is 3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol
PubChem CID160818825
Molecular FormulaC44H24Cl3F23O11
Molecular Weight1271.98 g/mol
Exact Mass1270.00
IUPAC Name3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol
SMILESC[C@@H](O)C(F)(F)F.C[C@@H](Oc1ccc(C(=O)O)cc1Cl)C(F)(F)F.C[C@@H](Oc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1Cl)C(F)(F)F.O=C(O)c1ccc(F)c(Cl)c1.O=C(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
InChIInChI=1S/C16H7ClF8O3.C10H8ClF3O3.C8F8O2.C7H4ClFO2.C3H5F3O/c1-5(16(23,24)25)27-8-3-2-6(4-7(8)17)15(26)28-14-12(21)10(19)9(18)11(20)13(14)22;1-5(10(12,13)14)17-8-3-2-6(9(15)16)4-7(8)11;9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16;8-5-3-4(7(10)11)1-2-6(5)9;1-2(7)3(4,5)6/h2-5H,1H3;2-5H,1H3,(H,15,16);;1-3H,(H,10,11);2,7H,1H3/t2*5-;;;2-/m11..1/s1
InChIKeySFGMQAFGLBHAJU-BXCPQKKVSA-N
XLogP14.91
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001271.98
LogP ≤ 514.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol (CID 160818825) is 3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol is C[C@@H](O)C(F)(F)F.C[C@@H](Oc1ccc(C(=O)O)cc1Cl)C(F)(F)F.C[C@@H](Oc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1Cl)C(F)(F)F.O=C(O)c1ccc(F)c(Cl)c1.O=C(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F.
What is the InChIKey of 3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol?
The InChIKey is SFGMQAFGLBHAJU-BXCPQKKVSA-N. The full InChI is InChI=1S/C16H7ClF8O3.C10H8ClF3O3.C8F8O2.C7H4ClFO2.C3H5F3O/c1-5(16(23,24)25)27-8-3-2-6(4-7(8)17)15(26)28-14-12(21)10(19)9(18)11(20)13(14)22;1-5(10(12,13)14)17-8-3-2-6(9(15)16)4-7(8)11;9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16;8-5-3-4(7(10)11)1-2-6(5)9;1-2(7)3(4,5)6/h2-5H,1H3;2-5H,1H3,(H,15,16);;1-3H,(H,10,11);2,7H,1H3/t2*5-;;;2-/m11..1/s1.
What are the key properties of 3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol?
3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol has a molecular weight of 1271.98 g/mol, XLogP of 14.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 160818825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).