1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol

C11H14FIN2O3 — CID 113495879

IUPAC1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
SMILESCCCC(O)CNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14FIN2O3/c1-2-3-7(16)6-14-10-4-8(12)9(13)5-11(10)15(17)18/h4-5,7,14,16H,2-3,6H2,1H3
InChIKeyRBKJRTDAMXYQRL-UHFFFAOYSA-N
MW368.15 g/mol
LogP2.91
Rot. Bonds6

About 1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol

1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol (PubChem CID 113495879) has the molecular formula C11H14FIN2O3 and a molecular weight of 368.15 g/mol. Its IUPAC name is 1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol.

Molecular Properties

Compound Name1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
PubChem CID113495879
Molecular FormulaC11H14FIN2O3
Molecular Weight368.15 g/mol
Exact Mass368.00
IUPAC Name1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
SMILESCCCC(O)CNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14FIN2O3/c1-2-3-7(16)6-14-10-4-8(12)9(13)5-11(10)15(17)18/h4-5,7,14,16H,2-3,6H2,1H3
InChIKeyRBKJRTDAMXYQRL-UHFFFAOYSA-N
XLogP2.91
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
CID 66087131
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol
CID 106254727
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
CID 168640845
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013
N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
CID 66100467
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol?
The IUPAC name of 1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol (CID 113495879) is 1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol.
What is the SMILES notation for 1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol?
The canonical SMILES for 1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol is CCCC(O)CNc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol?
The InChIKey is RBKJRTDAMXYQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FIN2O3/c1-2-3-7(16)6-14-10-4-8(12)9(13)5-11(10)15(17)18/h4-5,7,14,16H,2-3,6H2,1H3.
What are the key properties of 1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol?
1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol has a molecular weight of 368.15 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol is sourced from PubChem (CID 113495879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).