2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol

C12H18FNO — CID 97050884

IUPAC2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol
SMILESCC[C@@H](C)N[C@@H](C)c1cc(F)ccc1O
InChIInChI=1S/C12H18FNO/c1-4-8(2)14-9(3)11-7-10(13)5-6-12(11)15/h5-9,14-15H,4H2,1-3H3/t8-,9+/m1/s1
InChIKeyJNVNYKKOSFLZDR-BDAKNGLRSA-N
MW211.28 g/mol
LogP2.98
Rot. Bonds4

About 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol

2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol (PubChem CID 97050884) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol
PubChem CID97050884
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol
SMILESCC[C@@H](C)N[C@@H](C)c1cc(F)ccc1O
InChIInChI=1S/C12H18FNO/c1-4-8(2)14-9(3)11-7-10(13)5-6-12(11)15/h5-9,14-15H,4H2,1-3H3/t8-,9+/m1/s1
InChIKeyJNVNYKKOSFLZDR-BDAKNGLRSA-N
XLogP2.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol
CID 104980959
4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol
CID 113429362
4-fluoro-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenol
CID 81350470
4-fluoro-2-(1-hydrazinylethyl)phenol
CID 53402356
2-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-3-methylbutanamide
CID 106344408
5-fluoro-2-[1-(pentan-2-ylamino)ethyl]phenol
CID 63066523
2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol
CID 63010168
5-fluoro-2-[1-(1-hydroxypropan-2-ylamino)ethyl]phenol
CID 63066726
4-fluoro-2-(1-hydroxypropyl)phenol
CID 82268240
5-fluoro-2-[1-(1-hydroxybutan-2-ylamino)ethyl]phenol
CID 63064953
4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol
CID 106282053
(2R)-2-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]propan-1-ol
CID 93082624

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol?
The IUPAC name of 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol (CID 97050884) is 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol.
What is the SMILES notation for 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol?
The canonical SMILES for 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol is CC[C@@H](C)N[C@@H](C)c1cc(F)ccc1O.
What is the InChIKey of 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol?
The InChIKey is JNVNYKKOSFLZDR-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18FNO/c1-4-8(2)14-9(3)11-7-10(13)5-6-12(11)15/h5-9,14-15H,4H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol?
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol has a molecular weight of 211.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol is sourced from PubChem (CID 97050884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).