2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C17H20F6N2O — CID 87066848

IUPAC2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC=Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CCCNCC1
InChIInChI=1S/C17H20F6N2O/c1-2-4-12-11-13(15(26,16(18,19)20)17(21,22)23)5-6-14(12)25-9-3-7-24-8-10-25/h2,4-6,11,24,26H,3,7-10H2,1H3
InChIKeySPTIBTNQNCUMOK-UHFFFAOYSA-N
MW382.35 g/mol
LogP3.83
Rot. Bonds3

About 2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 87066848) has the molecular formula C17H20F6N2O and a molecular weight of 382.35 g/mol. Its IUPAC name is 2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID87066848
Molecular FormulaC17H20F6N2O
Molecular Weight382.35 g/mol
Exact Mass382.15
IUPAC Name2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC=Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CCCNCC1
InChIInChI=1S/C17H20F6N2O/c1-2-4-12-11-13(15(26,16(18,19)20)17(21,22)23)5-6-14(12)25-9-3-7-24-8-10-25/h2,4-6,11,24,26H,3,7-10H2,1H3
InChIKeySPTIBTNQNCUMOK-UHFFFAOYSA-N
XLogP3.83
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 87066848) is 2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC=Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1CCCNCC1.
What is the InChIKey of 2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is SPTIBTNQNCUMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6N2O/c1-2-4-12-11-13(15(26,16(18,19)20)17(21,22)23)5-6-14(12)25-9-3-7-24-8-10-25/h2,4-6,11,24,26H,3,7-10H2,1H3.
What are the key properties of 2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 382.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 87066848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).