2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol

C14H10F9NO3 — CID 162347476

IUPAC2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
SMILESCC(O)(CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10F9NO3/c1-9(25,7-2-4-8(5-3-7)24(26)27)6-10(15)11(16,17)13(20,21)14(22,23)12(10,18)19/h2-5,25H,6H2,1H3
InChIKeyDYUONXYQQLCOBO-UHFFFAOYSA-N
MW411.22 g/mol
LogP4.46
Rot. Bonds4

About 2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol

2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol (PubChem CID 162347476) has the molecular formula C14H10F9NO3 and a molecular weight of 411.22 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
PubChem CID162347476
Molecular FormulaC14H10F9NO3
Molecular Weight411.22 g/mol
Exact Mass411.05
IUPAC Name2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
SMILESCC(O)(CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10F9NO3/c1-9(25,7-2-4-8(5-3-7)24(26)27)6-10(15)11(16,17)13(20,21)14(22,23)12(10,18)19/h2-5,25H,6H2,1H3
InChIKeyDYUONXYQQLCOBO-UHFFFAOYSA-N
XLogP4.46
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 54.46
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol
CID 162347380
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
CID 70228127
2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
CID 162348435
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
CID 57114959
4-bromo-4-(4-nitrophenyl)pentan-2-one
CID 11000620

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The IUPAC name of 2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol (CID 162347476) is 2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol.
What is the SMILES notation for 2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The canonical SMILES for 2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol is CC(O)(CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The InChIKey is DYUONXYQQLCOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F9NO3/c1-9(25,7-2-4-8(5-3-7)24(26)27)6-10(15)11(16,17)13(20,21)14(22,23)12(10,18)19/h2-5,25H,6H2,1H3.
What are the key properties of 2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol has a molecular weight of 411.22 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol is sourced from PubChem (CID 162347476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).