4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol

C12H18FNO2 — CID 104980959

IUPAC4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol
SMILESCC[C@@H](CO)NC(C)c1cc(F)ccc1O
InChIInChI=1S/C12H18FNO2/c1-3-10(7-15)14-8(2)11-6-9(13)4-5-12(11)16/h4-6,8,10,14-16H,3,7H2,1-2H3/t8?,10-/m0/s1
InChIKeyCOJWEHCPVQVWFR-HTLJXXAVSA-N
MW227.28 g/mol
LogP1.95
Rot. Bonds5

About 4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol

4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol (PubChem CID 104980959) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol
PubChem CID104980959
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol
SMILESCC[C@@H](CO)NC(C)c1cc(F)ccc1O
InChIInChI=1S/C12H18FNO2/c1-3-10(7-15)14-8(2)11-6-9(13)4-5-12(11)16/h4-6,8,10,14-16H,3,7H2,1-2H3/t8?,10-/m0/s1
InChIKeyCOJWEHCPVQVWFR-HTLJXXAVSA-N
XLogP1.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[1-(1-hydroxybutan-2-ylamino)ethyl]phenol
CID 63064953
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol
CID 97050884
(2R)-2-[1-(2,4-difluorophenyl)ethylamino]butan-1-ol
CID 103922371
2-[1-(2-chloro-4-fluorophenyl)ethylamino]butan-1-ol
CID 43771126
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol
CID 104980961
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
CID 104980904
4-fluoro-2-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]phenol
CID 113429362
5-fluoro-2-[1-(1-hydroxypropan-2-ylamino)ethyl]phenol
CID 63066726
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
4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol
CID 106282053

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol (CID 104980959) is 4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol is CC[C@@H](CO)NC(C)c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol?
The InChIKey is COJWEHCPVQVWFR-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-3-10(7-15)14-8(2)11-6-9(13)4-5-12(11)16/h4-6,8,10,14-16H,3,7H2,1-2H3/t8?,10-/m0/s1.
What are the key properties of 4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol?
4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol has a molecular weight of 227.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 104980959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).