(1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol

C14H22FNO — CID 78939739

IUPAC(1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
SMILESCC(C)C(C)N(C)c1ccc([C@H](C)O)cc1F
InChIInChI=1S/C14H22FNO/c1-9(2)10(3)16(5)14-7-6-12(11(4)17)8-13(14)15/h6-11,17H,1-5H3/t10?,11-/m0/s1
InChIKeyMXCYITPLYTWUMH-DTIOYNMSSA-N
MW239.33 g/mol
LogP3.36
Rot. Bonds4

About (1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol

(1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol (PubChem CID 78939739) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
PubChem CID78939739
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name(1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
SMILESCC(C)C(C)N(C)c1ccc([C@H](C)O)cc1F
InChIInChI=1S/C14H22FNO/c1-9(2)10(3)16(5)14-7-6-12(11(4)17)8-13(14)15/h6-11,17H,1-5H3/t10?,11-/m0/s1
InChIKeyMXCYITPLYTWUMH-DTIOYNMSSA-N
XLogP3.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-fluoro-4-[methyl(pentan-3-yl)amino]phenyl]ethanol
CID 63370901
(1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
CID 63370881
(1R)-1-[4-[cyclopropyl(methyl)amino]-3-fluorophenyl]ethanol
CID 63370674
1-[3-fluoro-4-[methyl(2-methylpropyl)amino]phenyl]ethanol
CID 43506175
(1R)-1-[3-fluoro-4-[methyl(propyl)amino]phenyl]ethanol
CID 63370676
(1S)-1-[3-fluoro-4-[methyl(pentyl)amino]phenyl]ethanol
CID 78939586
1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanone
CID 43570181
(1S)-1-[3-fluoro-4-[methyl(3-methylbutyl)amino]phenyl]ethanol
CID 55184298
5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol
CID 107200857
(1S)-1-[3-fluoro-4-(N,3,5-trimethylanilino)phenyl]ethanol
CID 78940866
(1S)-1-[3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]phenyl]ethanol
CID 79009341
1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol
CID 43506190

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol (CID 78939739) is (1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol is CC(C)C(C)N(C)c1ccc([C@H](C)O)cc1F.
What is the InChIKey of (1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol?
The InChIKey is MXCYITPLYTWUMH-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H22FNO/c1-9(2)10(3)16(5)14-7-6-12(11(4)17)8-13(14)15/h6-11,17H,1-5H3/t10?,11-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol?
(1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol has a molecular weight of 239.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol is sourced from PubChem (CID 78939739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).