2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine

C15H20F5NO — CID 165439977

IUPAC2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine
SMILESCc1ccc(OC(CN)C(F)(F)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C15H20F5NO/c1-9-5-6-11(10(7-9)13(2,3)4)22-12(8-21)14(16,17)15(18,19)20/h5-7,12H,8,21H2,1-4H3
InChIKeyVGVGGOBSBMAYED-UHFFFAOYSA-N
MW325.32 g/mol
LogP4.20
Rot. Bonds4

About 2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine

2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine (PubChem CID 165439977) has the molecular formula C15H20F5NO and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine
PubChem CID165439977
Molecular FormulaC15H20F5NO
Molecular Weight325.32 g/mol
Exact Mass325.15
IUPAC Name2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine
SMILESCc1ccc(OC(CN)C(F)(F)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C15H20F5NO/c1-9-5-6-11(10(7-9)13(2,3)4)22-12(8-21)14(16,17)15(18,19)20/h5-7,12H,8,21H2,1-4H3
InChIKeyVGVGGOBSBMAYED-UHFFFAOYSA-N
XLogP4.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine with MolForge

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Related Compounds

2-(2-tert-butyl-5-methylphenoxy)-3,3,3-trifluoropropan-1-amine
CID 43752972
3,3,3-trifluoro-2-(2-methoxy-4-methylphenoxy)propan-1-amine
CID 43752910
[4-[(2-tert-butyl-4-methylphenoxy)methyl]phenyl]methanamine
CID 22688671
tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate
CID 66339013
1-(difluoromethoxy)-4-methyl-2-(trifluoromethyl)benzene
CID 118829512
[3-(2-tert-butyl-4-methylphenoxy)pyrazin-2-yl]methanamine
CID 62674098
2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366737
2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride
CID 82042146
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline
CID 102721568
[3-(2-tert-butyl-4-methylphenoxy)-5-fluorophenyl]methanamine
CID 102814455
4,4,4-trifluoro-3-(2-methoxy-4-methylphenoxy)butan-1-amine
CID 43753296
2-tert-butyl-1-but-3-ynoxy-4-methylbenzene
CID 63656034

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine?
The IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine (CID 165439977) is 2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine.
What is the SMILES notation for 2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine?
The canonical SMILES for 2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine is Cc1ccc(OC(CN)C(F)(F)C(F)(F)F)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine?
The InChIKey is VGVGGOBSBMAYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F5NO/c1-9-5-6-11(10(7-9)13(2,3)4)22-12(8-21)14(16,17)15(18,19)20/h5-7,12H,8,21H2,1-4H3.
What are the key properties of 2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine?
2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine has a molecular weight of 325.32 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine is sourced from PubChem (CID 165439977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).