5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol

C12H10F3NO3 — CID 22678055

IUPAC5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol
SMILESO=[N+]([O-])c1ccc(C#CCCCO)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)11-8-10(16(18)19)6-5-9(11)4-2-1-3-7-17/h5-6,8,17H,1,3,7H2
InChIKeyQVMSOYFSRGOVNY-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.74
Rot. Bonds3

About 5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol

5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol (PubChem CID 22678055) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol.

Molecular Properties

Compound Name5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol
PubChem CID22678055
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol
SMILESO=[N+]([O-])c1ccc(C#CCCCO)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)11-8-10(16(18)19)6-5-9(11)4-2-1-3-7-17/h5-6,8,17H,1,3,7H2
InChIKeyQVMSOYFSRGOVNY-UHFFFAOYSA-N
XLogP2.74
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
2-hex-1-ynyl-4-nitroaniline
CID 86100678
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine
CID 57142746
2-[N-cyclobutyl-4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 102869037
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine
CID 56641734
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid
CID 169485708

Frequently Asked Questions

What is the IUPAC name of 5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol?
The IUPAC name of 5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol (CID 22678055) is 5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol.
What is the SMILES notation for 5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol?
The canonical SMILES for 5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol is O=[N+]([O-])c1ccc(C#CCCCO)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol?
The InChIKey is QVMSOYFSRGOVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)11-8-10(16(18)19)6-5-9(11)4-2-1-3-7-17/h5-6,8,17H,1,3,7H2.
What are the key properties of 5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol?
5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol has a molecular weight of 273.21 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol is sourced from PubChem (CID 22678055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).