2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C9H4ClF6NO3 — CID 166610468

IUPAC2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=[N+]([O-])c1cc(Cl)ccc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4ClF6NO3/c10-4-1-2-5(6(3-4)17(19)20)7(18,8(11,12)13)9(14,15)16/h1-3,18H
InChIKeyLHWFNIWEDYVVKS-UHFFFAOYSA-N
MW323.58 g/mol
LogP3.56
Rot. Bonds2

About 2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 166610468) has the molecular formula C9H4ClF6NO3 and a molecular weight of 323.58 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID166610468
Molecular FormulaC9H4ClF6NO3
Molecular Weight323.58 g/mol
Exact Mass322.98
IUPAC Name2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=[N+]([O-])c1cc(Cl)ccc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4ClF6NO3/c10-4-1-2-5(6(3-4)17(19)20)7(18,8(11,12)13)9(14,15)16/h1-3,18H
InChIKeyLHWFNIWEDYVVKS-UHFFFAOYSA-N
XLogP3.56
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 166610434
CID 58697900
CID 58697900
2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid
CID 43651868
2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 66749488
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
4-chloro-2-nitroaniline
CID 6979
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185290
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 166610468) is 2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is O=[N+]([O-])c1cc(Cl)ccc1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is LHWFNIWEDYVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF6NO3/c10-4-1-2-5(6(3-4)17(19)20)7(18,8(11,12)13)9(14,15)16/h1-3,18H.
What are the key properties of 2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 323.58 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 166610468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).