2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol

C11H12F5NO — CID 64556841

IUPAC2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol
SMILESCCC(C)(CO)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H12F5NO/c1-3-11(2,4-18)17-10-8(15)6(13)5(12)7(14)9(10)16/h17-18H,3-4H2,1-2H3
InChIKeyJFBZPQGIOSTKAL-UHFFFAOYSA-N
MW269.21 g/mol
LogP2.95
Rot. Bonds4

About 2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol

2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol (PubChem CID 64556841) has the molecular formula C11H12F5NO and a molecular weight of 269.21 g/mol. Its IUPAC name is 2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol
PubChem CID64556841
Molecular FormulaC11H12F5NO
Molecular Weight269.21 g/mol
Exact Mass269.08
IUPAC Name2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol
SMILESCCC(C)(CO)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H12F5NO/c1-3-11(2,4-18)17-10-8(15)6(13)5(12)7(14)9(10)16/h17-18H,3-4H2,1-2H3
InChIKeyJFBZPQGIOSTKAL-UHFFFAOYSA-N
XLogP2.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoroanilino)-2-methylbutan-1-ol
CID 61050548
2-(hydroxymethyl)-2-(2,3,4,5,6-pentafluoroanilino)propane-1,3-diol
CID 107849369
2-[(5-fluoropyrimidin-2-yl)amino]-2-methylbutan-1-ol
CID 115750244
2-(2-amino-6-methylanilino)-2-methylbutan-1-ol
CID 115550597
2-methyl-2-[2-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 64558011
2-[(2-hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol
CID 64548728
2-[(5-amino-7-fluoroquinolin-8-yl)amino]-2-methylbutan-1-ol
CID 83165509
2-(2-chloroanilino)-2-methylbutan-1-ol
CID 61047731
2-methyl-2-[(1-methyltetrazol-5-yl)amino]butan-1-ol
CID 64557812
2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]butan-1-ol
CID 106659771
2-methyl-2-[(6-methylpyrimidin-4-yl)amino]butan-1-ol
CID 64558196
2,6-difluoro-4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol
CID 79832225

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol?
The IUPAC name of 2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol (CID 64556841) is 2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol.
What is the SMILES notation for 2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol?
The canonical SMILES for 2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol is CCC(C)(CO)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol?
The InChIKey is JFBZPQGIOSTKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NO/c1-3-11(2,4-18)17-10-8(15)6(13)5(12)7(14)9(10)16/h17-18H,3-4H2,1-2H3.
What are the key properties of 2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol?
2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol has a molecular weight of 269.21 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,3,4,5,6-pentafluoroanilino)butan-1-ol is sourced from PubChem (CID 64556841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).