1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol

C14H16F5NO — CID 110020518

IUPAC1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CNC(c1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C14H16F5NO/c1-2-3-5-9(21)8-20-13(14(17,18)19)12-10(15)6-4-7-11(12)16/h2,4,6-7,9,13,20-21H,1,3,5,8H2
InChIKeyPPJZQSFEPZLMGO-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.48
Rot. Bonds7

About 1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol

1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol (PubChem CID 110020518) has the molecular formula C14H16F5NO and a molecular weight of 309.28 g/mol. Its IUPAC name is 1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol
PubChem CID110020518
Molecular FormulaC14H16F5NO
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Name1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CNC(c1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C14H16F5NO/c1-2-3-5-9(21)8-20-13(14(17,18)19)12-10(15)6-4-7-11(12)16/h2,4,6-7,9,13,20-21H,1,3,5,8H2
InChIKeyPPJZQSFEPZLMGO-UHFFFAOYSA-N
XLogP3.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol?
The IUPAC name of 1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol (CID 110020518) is 1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol?
The canonical SMILES for 1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol is C=CCCC(O)CNC(c1c(F)cccc1F)C(F)(F)F.
What is the InChIKey of 1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol?
The InChIKey is PPJZQSFEPZLMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5NO/c1-2-3-5-9(21)8-20-13(14(17,18)19)12-10(15)6-4-7-11(12)16/h2,4,6-7,9,13,20-21H,1,3,5,8H2.
What are the key properties of 1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol?
1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol has a molecular weight of 309.28 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 110020518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).