2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol

C18H23ClF3NO — CID 139231365

IUPAC2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol
SMILESCCCCC#CC(O)(c1cc(Cl)ccc1NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H23ClF3NO/c1-5-6-7-8-11-17(24,18(20,21)22)14-12-13(19)9-10-15(14)23-16(2,3)4/h9-10,12,23-24H,5-7H2,1-4H3
InChIKeyGRYMYIFTFSROTN-UHFFFAOYSA-N
MW361.84 g/mol
LogP5.49
Rot. Bonds4

About 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol

2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol (PubChem CID 139231365) has the molecular formula C18H23ClF3NO and a molecular weight of 361.84 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol.

Molecular Properties

Compound Name2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol
PubChem CID139231365
Molecular FormulaC18H23ClF3NO
Molecular Weight361.84 g/mol
Exact Mass361.14
IUPAC Name2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol
SMILESCCCCC#CC(O)(c1cc(Cl)ccc1NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H23ClF3NO/c1-5-6-7-8-11-17(24,18(20,21)22)14-12-13(19)9-10-15(14)23-16(2,3)4/h9-10,12,23-24H,5-7H2,1-4H3
InChIKeyGRYMYIFTFSROTN-UHFFFAOYSA-N
XLogP5.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.84
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol?
The IUPAC name of 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol (CID 139231365) is 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol.
What is the SMILES notation for 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol?
The canonical SMILES for 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol is CCCCC#CC(O)(c1cc(Cl)ccc1NC(C)(C)C)C(F)(F)F.
What is the InChIKey of 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol?
The InChIKey is GRYMYIFTFSROTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3NO/c1-5-6-7-8-11-17(24,18(20,21)22)14-12-13(19)9-10-15(14)23-16(2,3)4/h9-10,12,23-24H,5-7H2,1-4H3.
What are the key properties of 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol?
2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol has a molecular weight of 361.84 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol is sourced from PubChem (CID 139231365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).