5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol

C12H16F2N2O3 — CID 103858438

IUPAC5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
SMILESCC(CO)CCCNc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16F2N2O3/c1-8(7-17)3-2-4-15-12-10(13)5-9(16(18)19)6-11(12)14/h5-6,8,15,17H,2-4,7H2,1H3
InChIKeyMXUUYCNCGWGATN-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.69
Rot. Bonds7

About 5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol

5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol (PubChem CID 103858438) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is 5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
PubChem CID103858438
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
SMILESCC(CO)CCCNc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16F2N2O3/c1-8(7-17)3-2-4-15-12-10(13)5-9(16(18)19)6-11(12)14/h5-6,8,15,17H,2-4,7H2,1H3
InChIKeyMXUUYCNCGWGATN-UHFFFAOYSA-N
XLogP2.69
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
CID 106158445
N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103828442
2-methyl-5-[[6-(methylamino)-4-nitro-2-pyridinyl]amino]pentan-1-ol
CID 106163269
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103862016
5-[(6-amino-4-nitro-2-pyridinyl)amino]-2-methylpentan-1-ol
CID 106163382
2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
CID 103828455
2-methyl-5-[(3-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103858510
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103858554
[4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol
CID 133434958
N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide
CID 103828577
2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
CID 103859631

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol?
The IUPAC name of 5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol (CID 103858438) is 5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol.
What is the SMILES notation for 5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol?
The canonical SMILES for 5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol is CC(CO)CCCNc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol?
The InChIKey is MXUUYCNCGWGATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-8(7-17)3-2-4-15-12-10(13)5-9(16(18)19)6-11(12)14/h5-6,8,15,17H,2-4,7H2,1H3.
What are the key properties of 5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol?
5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol has a molecular weight of 274.27 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol is sourced from PubChem (CID 103858438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).