(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid

C9H9F4O2P — CID 176944093

IUPAC(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid
SMILESCC(C)c1c(F)c(F)c(P(O)O)c(F)c1F
InChIInChI=1S/C9H9F4O2P/c1-3(2)4-5(10)7(12)9(16(14)15)8(13)6(4)11/h3,14-15H,1-2H3
InChIKeySPURUOJKNHHNDL-UHFFFAOYSA-N
MW256.13 g/mol
LogP2.29
Rot. Bonds2

About (2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid

(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid (PubChem CID 176944093) has the molecular formula C9H9F4O2P and a molecular weight of 256.13 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid
PubChem CID176944093
Molecular FormulaC9H9F4O2P
Molecular Weight256.13 g/mol
Exact Mass256.03
IUPAC Name(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid
SMILESCC(C)c1c(F)c(F)c(P(O)O)c(F)c1F
InChIInChI=1S/C9H9F4O2P/c1-3(2)4-5(10)7(12)9(16(14)15)8(13)6(4)11/h3,14-15H,1-2H3
InChIKeySPURUOJKNHHNDL-UHFFFAOYSA-N
XLogP2.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-tetrafluoro-5,6-di(propan-2-yl)benzene
CID 150741990
1,2,4,5-tetrafluoro-3,6-bis[(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)sulfanyl]benzene
CID 135273031
1-ethyl-2,3,5,6-tetrafluoro-4-propan-2-ylbenzene
CID 122480972
1,2,3,4,5,6,7-heptafluoro-8-propan-2-ylnaphthalene
CID 177120385
1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene
CID 170123757
3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid
CID 87323711
1-ethyl-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)benzene
CID 174123096
1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene
CID 170034196
3-chloro-2,4,5-trifluoro-6-propan-2-ylaniline
CID 156531072
1,2,4-trifluoro-3,5-di(propan-2-yl)-6-(2,3,5-trifluoro-4-methyl-6-propan-2-ylphenyl)benzene
CID 129035319
2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline
CID 156531002
1,3-dichloro-2,4,5-trifluoro-6-propan-2-ylbenzene
CID 170123735

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid?
The IUPAC name of (2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid (CID 176944093) is (2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid is CC(C)c1c(F)c(F)c(P(O)O)c(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid?
The InChIKey is SPURUOJKNHHNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4O2P/c1-3(2)4-5(10)7(12)9(16(14)15)8(13)6(4)11/h3,14-15H,1-2H3.
What are the key properties of (2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid?
(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid has a molecular weight of 256.13 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid is sourced from PubChem (CID 176944093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).