1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol

C17H15F5N2O3 — CID 162511682

IUPAC1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol
SMILESCN(C)c1ccccc1C(O)(c1ccccc1[N+](=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C17H15F5N2O3/c1-23(2)13-9-5-3-7-11(13)15(25,16(18,19)17(20,21)22)12-8-4-6-10-14(12)24(26)27/h3-10,25H,1-2H3
InChIKeySTLHJSSDLALFRP-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.09
Rot. Bonds5

About 1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol

1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol (PubChem CID 162511682) has the molecular formula C17H15F5N2O3 and a molecular weight of 390.31 g/mol. Its IUPAC name is 1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol
PubChem CID162511682
Molecular FormulaC17H15F5N2O3
Molecular Weight390.31 g/mol
Exact Mass390.10
IUPAC Name1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol
SMILESCN(C)c1ccccc1C(O)(c1ccccc1[N+](=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C17H15F5N2O3/c1-23(2)13-9-5-3-7-11(13)15(25,16(18,19)17(20,21)22)12-8-4-6-10-14(12)24(26)27/h3-10,25H,1-2H3
InChIKeySTLHJSSDLALFRP-UHFFFAOYSA-N
XLogP4.09
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.09
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-methyl-N-(2-nitrophenyl)octanamide
CID 22152077
1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol
CID 162511672
2-fluoro-N,N-dimethyl-3-nitroaniline
CID 131699647
N,N-dimethyl-2-nitro-6-(trifluoromethyl)aniline
CID 164822565
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
N-(2-nitrophenyl)-N-(trifluoromethyl)nitramide
CID 154322390
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 16959400
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol?
The IUPAC name of 1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol (CID 162511682) is 1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol.
What is the SMILES notation for 1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol?
The canonical SMILES for 1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol is CN(C)c1ccccc1C(O)(c1ccccc1[N+](=O)[O-])C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol?
The InChIKey is STLHJSSDLALFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N2O3/c1-23(2)13-9-5-3-7-11(13)15(25,16(18,19)17(20,21)22)12-8-4-6-10-14(12)24(26)27/h3-10,25H,1-2H3.
What are the key properties of 1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol?
1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol has a molecular weight of 390.31 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-ol is sourced from PubChem (CID 162511682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).