2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol

C12H16F2N2O3 — CID 81413065

IUPAC2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol
SMILESCCC(C)(CO)CNc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H16F2N2O3/c1-3-12(2,7-17)6-15-10-5-11(16(18)19)9(14)4-8(10)13/h4-5,15,17H,3,6-7H2,1-2H3
InChIKeyUAHKIEAVKYQUBP-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.69
Rot. Bonds6

About 2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol

2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol (PubChem CID 81413065) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol
PubChem CID81413065
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol
SMILESCCC(C)(CO)CNc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H16F2N2O3/c1-3-12(2,7-17)6-15-10-5-11(16(18)19)9(14)4-8(10)13/h4-5,15,17H,3,6-7H2,1-2H3
InChIKeyUAHKIEAVKYQUBP-UHFFFAOYSA-N
XLogP2.69
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-2-nitroanilino)methyl]-2-methylbutan-1-ol
CID 81412428
N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine
CID 107445129
2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
CID 107866615
2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide
CID 114291571
2-methyl-2-[(2,3,5,6-tetrafluoroanilino)methyl]butan-1-ol
CID 107643682
2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol
CID 106257975
N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
CID 66170537
2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol
CID 106254727
N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline
CID 114555274
6-fluoro-7-[[2-(hydroxymethyl)-2-methylbutyl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 81412914
N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
N-(2,4-difluoro-5-nitrophenyl)propane-1-sulfonamide
CID 60731623

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol?
The IUPAC name of 2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol (CID 81413065) is 2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol?
The canonical SMILES for 2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol is CCC(C)(CO)CNc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol?
The InChIKey is UAHKIEAVKYQUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-3-12(2,7-17)6-15-10-5-11(16(18)19)9(14)4-8(10)13/h4-5,15,17H,3,6-7H2,1-2H3.
What are the key properties of 2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol?
2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol has a molecular weight of 274.27 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol is sourced from PubChem (CID 81413065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).