2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol

C13H18FIN2O3 — CID 106254727

IUPAC2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FIN2O3/c1-3-13(4-2,8-18)7-16-11-5-9(14)10(15)6-12(11)17(19)20/h5-6,16,18H,3-4,7-8H2,1-2H3
InChIKeyVENMOHVEVGMQBY-UHFFFAOYSA-N
MW396.20 g/mol
LogP3.55
Rot. Bonds7

About 2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol

2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol (PubChem CID 106254727) has the molecular formula C13H18FIN2O3 and a molecular weight of 396.20 g/mol. Its IUPAC name is 2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol
PubChem CID106254727
Molecular FormulaC13H18FIN2O3
Molecular Weight396.20 g/mol
Exact Mass396.03
IUPAC Name2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FIN2O3/c1-3-13(4-2,8-18)7-16-11-5-9(14)10(15)6-12(11)17(19)20/h5-6,16,18H,3-4,7-8H2,1-2H3
InChIKeyVENMOHVEVGMQBY-UHFFFAOYSA-N
XLogP3.55
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 53.55
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

1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol
CID 106257975
2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106255327
N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 66101407
1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
CID 113495879
2-[(2,4-difluoro-6-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81419283
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
CID 66087131
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol (CID 106254727) is 2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol is CCC(CC)(CO)CNc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol?
The InChIKey is VENMOHVEVGMQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FIN2O3/c1-3-13(4-2,8-18)7-16-11-5-9(14)10(15)6-12(11)17(19)20/h5-6,16,18H,3-4,7-8H2,1-2H3.
What are the key properties of 2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol?
2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol has a molecular weight of 396.20 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol is sourced from PubChem (CID 106254727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).