2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C14H18F6N2O — CID 15572221

IUPAC2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1NCCCN
InChIInChI=1S/C14H18F6N2O/c1-8-6-10(7-9(2)11(8)22-5-3-4-21)12(23,13(15,16)17)14(18,19)20/h6-7,22-23H,3-5,21H2,1-2H3
InChIKeyRYBAUJZTDQIVED-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.38
Rot. Bonds5

About 2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 15572221) has the molecular formula C14H18F6N2O and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID15572221
Molecular FormulaC14H18F6N2O
Molecular Weight344.30 g/mol
Exact Mass344.13
IUPAC Name2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1NCCCN
InChIInChI=1S/C14H18F6N2O/c1-8-6-10(7-9(2)11(8)22-5-3-4-21)12(23,13(15,16)17)14(18,19)20/h6-7,22-23H,3-5,21H2,1-2H3
InChIKeyRYBAUJZTDQIVED-UHFFFAOYSA-N
XLogP3.38
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 15572221) is 2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1NCCCN.
What is the InChIKey of 2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is RYBAUJZTDQIVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6N2O/c1-8-6-10(7-9(2)11(8)22-5-3-4-21)12(23,13(15,16)17)14(18,19)20/h6-7,22-23H,3-5,21H2,1-2H3.
What are the key properties of 2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 344.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropylamino)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 15572221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).