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

C12H12Cl2F6N2O — CID 54350071

IUPAC2-[4-(3-aminopropylamino)-3,5-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNCCCNc1c(Cl)cc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12Cl2F6N2O/c13-7-4-6(5-8(14)9(7)22-3-1-2-21)10(23,11(15,16)17)12(18,19)20/h4-5,22-23H,1-3,21H2
InChIKeyUFCFVBNNYNGRBP-UHFFFAOYSA-N
MW385.14 g/mol
LogP4.07
Rot. Bonds5

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

2-[4-(3-aminopropylamino)-3,5-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 54350071) has the molecular formula C12H12Cl2F6N2O and a molecular weight of 385.14 g/mol. Its IUPAC name is 2-[4-(3-aminopropylamino)-3,5-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(3-aminopropylamino)-3,5-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID54350071
Molecular FormulaC12H12Cl2F6N2O
Molecular Weight385.14 g/mol
Exact Mass384.02
IUPAC Name2-[4-(3-aminopropylamino)-3,5-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNCCCNc1c(Cl)cc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12Cl2F6N2O/c13-7-4-6(5-8(14)9(7)22-3-1-2-21)10(23,11(15,16)17)12(18,19)20/h4-5,22-23H,1-3,21H2
InChIKeyUFCFVBNNYNGRBP-UHFFFAOYSA-N
XLogP4.07
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.14
LogP ≤ 54.07
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-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-(3-aminopropylamino)-3,5-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 54350071) is 2-[4-(3-aminopropylamino)-3,5-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-(3-aminopropylamino)-3,5-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-(3-aminopropylamino)-3,5-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is NCCCNc1c(Cl)cc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[4-(3-aminopropylamino)-3,5-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is UFCFVBNNYNGRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F6N2O/c13-7-4-6(5-8(14)9(7)22-3-1-2-21)10(23,11(15,16)17)12(18,19)20/h4-5,22-23H,1-3,21H2.
What are the key properties of 2-[4-(3-aminopropylamino)-3,5-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-(3-aminopropylamino)-3,5-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 385.14 g/mol, XLogP of 4.07, 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-dichlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 54350071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).