1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol

C12H15F2NO4 — CID 114496076

IUPAC1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)COc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H15F2NO4/c1-7(2)12(3,16)6-19-11-5-8(13)10(15(17)18)4-9(11)14/h4-5,7,16H,6H2,1-3H3
InChIKeyHWLDUIMMPRAYIT-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.66
Rot. Bonds5

About 1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol

1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol (PubChem CID 114496076) has the molecular formula C12H15F2NO4 and a molecular weight of 275.25 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol
PubChem CID114496076
Molecular FormulaC12H15F2NO4
Molecular Weight275.25 g/mol
Exact Mass275.10
IUPAC Name1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)COc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H15F2NO4/c1-7(2)12(3,16)6-19-11-5-8(13)10(15(17)18)4-9(11)14/h4-5,7,16H,6H2,1-3H3
InChIKeyHWLDUIMMPRAYIT-UHFFFAOYSA-N
XLogP2.66
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491610
4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one
CID 64697339
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
CID 88688224
ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
CID 63598668
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
1-[2-(bromomethyl)butoxy]-2,5-difluoro-4-nitrobenzene
CID 64995469
1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491769
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol?
The IUPAC name of 1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol (CID 114496076) is 1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol?
The canonical SMILES for 1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol is CC(C)C(C)(O)COc1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol?
The InChIKey is HWLDUIMMPRAYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4/c1-7(2)12(3,16)6-19-11-5-8(13)10(15(17)18)4-9(11)14/h4-5,7,16H,6H2,1-3H3.
What are the key properties of 1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol?
1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol has a molecular weight of 275.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 114496076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).