1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine

C20H29F6N3O — CID 173131448

IUPAC1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine
SMILES[H]/N=C(/N(CCCC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C20H29F6N3O/c1-6-7-12-28(17(27)29(13(2)3)14(4)5)16-10-8-15(9-11-16)18(30,19(21,22)23)20(24,25)26/h8-11,13-14,27,30H,6-7,12H2,1-5H3/b27-17-
InChIKeyXHEGVMGTVWPXOQ-PKAZHMFMSA-N
MW441.46 g/mol
LogP5.66
Rot. Bonds7

About 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine

1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine (PubChem CID 173131448) has the molecular formula C20H29F6N3O and a molecular weight of 441.46 g/mol. Its IUPAC name is 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine
PubChem CID173131448
Molecular FormulaC20H29F6N3O
Molecular Weight441.46 g/mol
Exact Mass441.22
IUPAC Name1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine
SMILES[H]/N=C(/N(CCCC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C20H29F6N3O/c1-6-7-12-28(17(27)29(13(2)3)14(4)5)16-10-8-15(9-11-16)18(30,19(21,22)23)20(24,25)26/h8-11,13-14,27,30H,6-7,12H2,1-5H3/b27-17-
InChIKeyXHEGVMGTVWPXOQ-PKAZHMFMSA-N
XLogP5.66
TPSA50.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine?
The IUPAC name of 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine (CID 173131448) is 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine?
The canonical SMILES for 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine is [H]/N=C(/N(CCCC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N(C(C)C)C(C)C.
What is the InChIKey of 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine?
The InChIKey is XHEGVMGTVWPXOQ-PKAZHMFMSA-N. The full InChI is InChI=1S/C20H29F6N3O/c1-6-7-12-28(17(27)29(13(2)3)14(4)5)16-10-8-15(9-11-16)18(30,19(21,22)23)20(24,25)26/h8-11,13-14,27,30H,6-7,12H2,1-5H3/b27-17-.
What are the key properties of 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine?
1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine has a molecular weight of 441.46 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 173131448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).