(1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol

C13H15FO2 — CID 104808272

IUPAC(1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol
SMILESCC#CCCOc1cc(F)ccc1[C@H](C)O
InChIInChI=1S/C13H15FO2/c1-3-4-5-8-16-13-9-11(14)6-7-12(13)10(2)15/h6-7,9-10,15H,5,8H2,1-2H3/t10-/m0/s1
InChIKeySAEHKWSLIZHVRC-JTQLQIEISA-N
MW222.26 g/mol
LogP2.67
Rot. Bonds4

About (1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol

(1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol (PubChem CID 104808272) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is (1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol
PubChem CID104808272
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name(1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol
SMILESCC#CCCOc1cc(F)ccc1[C@H](C)O
InChIInChI=1S/C13H15FO2/c1-3-4-5-8-16-13-9-11(14)6-7-12(13)10(2)15/h6-7,9-10,15H,5,8H2,1-2H3/t10-/m0/s1
InChIKeySAEHKWSLIZHVRC-JTQLQIEISA-N
XLogP2.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
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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Related Compounds

(1R)-1-[4-fluoro-2-(2-methoxyethoxy)phenyl]ethanol
CID 63366326
(1S)-1-(4-fluoro-2-pentoxyphenyl)ethanol
CID 78932382
(1S)-1-[4-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
CID 63366184
1-[4-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]ethanol
CID 64566512
5-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]pentan-1-ol
CID 78932245
(1R)-1-[2-[2-(dimethylamino)ethoxy]-4-fluorophenyl]ethanol
CID 63366014
(1S)-1-[4-fluoro-2-(2-methylsulfanylethoxy)phenyl]ethanol
CID 104863621
1-(5-methyl-2-pent-3-ynoxyphenyl)ethanol
CID 104808218
(1R)-1-(4-fluoro-2-prop-2-ynoxyphenyl)ethanol
CID 63365914
(1S)-1-[2-(2-ethylsulfonylethoxy)-4-fluorophenyl]ethanol
CID 78932553
1-[4-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanol
CID 63067681
(1R)-1-[4-fluoro-2-(3-phenoxypropoxy)phenyl]ethanol
CID 63366101

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol?
The IUPAC name of (1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol (CID 104808272) is (1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol.
What is the SMILES notation for (1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol?
The canonical SMILES for (1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol is CC#CCCOc1cc(F)ccc1[C@H](C)O.
What is the InChIKey of (1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol?
The InChIKey is SAEHKWSLIZHVRC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15FO2/c1-3-4-5-8-16-13-9-11(14)6-7-12(13)10(2)15/h6-7,9-10,15H,5,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol?
(1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol has a molecular weight of 222.26 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol is sourced from PubChem (CID 104808272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).