2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol

C9H14FNO — CID 89352308

IUPAC2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol
SMILESCNC(O)CC1=C[C@@H](F)CC=C1
InChIInChI=1S/C9H14FNO/c1-11-9(12)6-7-3-2-4-8(10)5-7/h2-3,5,8-9,11-12H,4,6H2,1H3/t8-,9?/m0/s1
InChIKeyUSLASYOTCYLLTR-IENPIDJESA-N
MW171.22 g/mol
LogP1.14
Rot. Bonds3

About 2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol

2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol (PubChem CID 89352308) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol.

Molecular Properties

Compound Name2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol
PubChem CID89352308
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol
SMILESCNC(O)CC1=C[C@@H](F)CC=C1
InChIInChI=1S/C9H14FNO/c1-11-9(12)6-7-3-2-4-8(10)5-7/h2-3,5,8-9,11-12H,4,6H2,1H3/t8-,9?/m0/s1
InChIKeyUSLASYOTCYLLTR-IENPIDJESA-N
XLogP1.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol?
The IUPAC name of 2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol (CID 89352308) is 2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol.
What is the SMILES notation for 2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol?
The canonical SMILES for 2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol is CNC(O)CC1=C[C@@H](F)CC=C1.
What is the InChIKey of 2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol?
The InChIKey is USLASYOTCYLLTR-IENPIDJESA-N. The full InChI is InChI=1S/C9H14FNO/c1-11-9(12)6-7-3-2-4-8(10)5-7/h2-3,5,8-9,11-12H,4,6H2,1H3/t8-,9?/m0/s1.
What are the key properties of 2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol?
2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol has a molecular weight of 171.22 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluorocyclohexa-1,5-dien-1-yl]-1-(methylamino)ethanol is sourced from PubChem (CID 89352308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).