2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C9H3F8NO3 — CID 166610434

IUPAC2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=[N+]([O-])c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(F)cc1F
InChIInChI=1S/C9H3F8NO3/c10-4-2-5(11)6(18(20)21)1-3(4)7(19,8(12,13)14)9(15,16)17/h1-2,19H
InChIKeyQPRHHJVWWKCWTJ-UHFFFAOYSA-N
MW325.11 g/mol
LogP3.19
Rot. Bonds2

About 2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 166610434) has the molecular formula C9H3F8NO3 and a molecular weight of 325.11 g/mol. Its IUPAC name is 2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID166610434
Molecular FormulaC9H3F8NO3
Molecular Weight325.11 g/mol
Exact Mass325.00
IUPAC Name2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=[N+]([O-])c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(F)cc1F
InChIInChI=1S/C9H3F8NO3/c10-4-2-5(11)6(18(20)21)1-3(4)7(19,8(12,13)14)9(15,16)17/h1-2,19H
InChIKeyQPRHHJVWWKCWTJ-UHFFFAOYSA-N
XLogP3.19
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 53.19
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-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 166610468
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
2-(2,5-difluoro-4-nitrophenyl)-2-methylpropanoic acid
CID 142721368
4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
2,4-difluoro-5-nitrobenzenethiol
CID 90220196
(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate
CID 122361170
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol
CID 171983224
[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea
CID 169357413
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 166610434) is 2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is O=[N+]([O-])c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(F)cc1F.
What is the InChIKey of 2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is QPRHHJVWWKCWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F8NO3/c10-4-2-5(11)6(18(20)21)1-3(4)7(19,8(12,13)14)9(15,16)17/h1-2,19H.
What are the key properties of 2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 325.11 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 166610434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).