[1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane

C9H8F4NO2P — CID 175095739

IUPAC[1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane
SMILESO=[N+]([O-])CC(P)(c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C9H8F4NO2P/c10-7-3-1-2-6(4-7)8(17,5-14(15)16)9(11,12)13/h1-4H,5,17H2
InChIKeyIPBFPJCTMPOGFH-UHFFFAOYSA-N
MW269.13 g/mol
LogP2.74
Rot. Bonds3

About [1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane

[1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane (PubChem CID 175095739) has the molecular formula C9H8F4NO2P and a molecular weight of 269.13 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane
PubChem CID175095739
Molecular FormulaC9H8F4NO2P
Molecular Weight269.13 g/mol
Exact Mass269.02
IUPAC Name[1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane
SMILESO=[N+]([O-])CC(P)(c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C9H8F4NO2P/c10-7-3-1-2-6(4-7)8(17,5-14(15)16)9(11,12)13/h1-4H,5,17H2
InChIKeyIPBFPJCTMPOGFH-UHFFFAOYSA-N
XLogP2.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol
CID 166448315
2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
CID 162511579
(3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one
CID 132511345
1-[difluoro-(3-fluorophenyl)methyl]-3-fluorobenzene
CID 70952663
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023
2,2,3,3,3-pentafluoro-1-(2-fluorophenyl)-1-(3-fluorophenyl)propan-1-ol
CID 162511741
2,3-difluoro-2-(3-fluorophenyl)propanoic acid
CID 175420494
4,4-difluoro-4-(3-fluorophenyl)butan-2-one
CID 105454124
(2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid
CID 95298191
1,1,1-trifluoro-4-(3-fluorophenyl)-2,4-dimethylpentan-2-ol
CID 173133106
3-(3-fluorophenyl)pent-1-en-3-ol
CID 114872435
1-(3-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 114872417

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane?
The IUPAC name of [1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane (CID 175095739) is [1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane.
What is the SMILES notation for [1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane?
The canonical SMILES for [1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane is O=[N+]([O-])CC(P)(c1cccc(F)c1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane?
The InChIKey is IPBFPJCTMPOGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4NO2P/c10-7-3-1-2-6(4-7)8(17,5-14(15)16)9(11,12)13/h1-4H,5,17H2.
What are the key properties of [1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane?
[1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane has a molecular weight of 269.13 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane is sourced from PubChem (CID 175095739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).