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

C12H14F5NO — CID 106290709

IUPAC2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol
SMILESCCCC(C)(O)CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H14F5NO/c1-3-4-12(2,19)5-18-11-9(16)7(14)6(13)8(15)10(11)17/h18-19H,3-5H2,1-2H3
InChIKeyDUDNABWZXYEQEU-UHFFFAOYSA-N
MW283.24 g/mol
LogP3.35
Rot. Bonds5

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

2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol (PubChem CID 106290709) has the molecular formula C12H14F5NO and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol
PubChem CID106290709
Molecular FormulaC12H14F5NO
Molecular Weight283.24 g/mol
Exact Mass283.10
IUPAC Name2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol
SMILESCCCC(C)(O)CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H14F5NO/c1-3-4-12(2,19)5-18-11-9(16)7(14)6(13)8(15)10(11)17/h18-19H,3-5H2,1-2H3
InChIKeyDUDNABWZXYEQEU-UHFFFAOYSA-N
XLogP3.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol?
The IUPAC name of 2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol (CID 106290709) is 2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol.
What is the SMILES notation for 2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol?
The canonical SMILES for 2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol is CCCC(C)(O)CNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol?
The InChIKey is DUDNABWZXYEQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NO/c1-3-4-12(2,19)5-18-11-9(16)7(14)6(13)8(15)10(11)17/h18-19H,3-5H2,1-2H3.
What are the key properties of 2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol?
2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol has a molecular weight of 283.24 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,3,4,5,6-pentafluoroanilino)pentan-2-ol is sourced from PubChem (CID 106290709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).