(1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol

C14H20F2O2 — CID 139541115

IUPAC(1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol
SMILESCCCCCOC1=CC(F)C([C@@](C)(O)F)=CC=C1
InChIInChI=1S/C14H20F2O2/c1-3-4-5-9-18-11-7-6-8-12(13(15)10-11)14(2,16)17/h6-8,10,13,17H,3-5,9H2,1-2H3/t13?,14-/m1/s1
InChIKeyINVKSDYADIWXSP-ARLHGKGLSA-N
MW258.31 g/mol
LogP3.59
Rot. Bonds6

About (1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol

(1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol (PubChem CID 139541115) has the molecular formula C14H20F2O2 and a molecular weight of 258.31 g/mol. Its IUPAC name is (1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol
PubChem CID139541115
Molecular FormulaC14H20F2O2
Molecular Weight258.31 g/mol
Exact Mass258.14
IUPAC Name(1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol
SMILESCCCCCOC1=CC(F)C([C@@](C)(O)F)=CC=C1
InChIInChI=1S/C14H20F2O2/c1-3-4-5-9-18-11-7-6-8-12(13(15)10-11)14(2,16)17/h6-8,10,13,17H,3-5,9H2,1-2H3/t13?,14-/m1/s1
InChIKeyINVKSDYADIWXSP-ARLHGKGLSA-N
XLogP3.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol?
The IUPAC name of (1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol (CID 139541115) is (1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol.
What is the SMILES notation for (1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol?
The canonical SMILES for (1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol is CCCCCOC1=CC(F)C([C@@](C)(O)F)=CC=C1.
What is the InChIKey of (1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol?
The InChIKey is INVKSDYADIWXSP-ARLHGKGLSA-N. The full InChI is InChI=1S/C14H20F2O2/c1-3-4-5-9-18-11-7-6-8-12(13(15)10-11)14(2,16)17/h6-8,10,13,17H,3-5,9H2,1-2H3/t13?,14-/m1/s1.
What are the key properties of (1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol?
(1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol has a molecular weight of 258.31 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-fluoro-1-(7-fluoro-5-pentoxycyclohepta-1,3,5-trien-1-yl)ethanol is sourced from PubChem (CID 139541115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).