(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol

C12H18FNO — CID 96787699

IUPAC(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol
SMILESC[C@H](O)CCN[C@H](C)c1cccc(F)c1
InChIInChI=1S/C12H18FNO/c1-9(15)6-7-14-10(2)11-4-3-5-12(13)8-11/h3-5,8-10,14-15H,6-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyNYKQVBPCDXUDMC-VHSXEESVSA-N
MW211.28 g/mol
LogP2.25
Rot. Bonds5

About (2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol

(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol (PubChem CID 96787699) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is (2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol
PubChem CID96787699
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol
SMILESC[C@H](O)CCN[C@H](C)c1cccc(F)c1
InChIInChI=1S/C12H18FNO/c1-9(15)6-7-14-10(2)11-4-3-5-12(13)8-11/h3-5,8-10,14-15H,6-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyNYKQVBPCDXUDMC-VHSXEESVSA-N
XLogP2.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 93081927
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol
CID 96784164
3,3-diethoxy-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81365209
3,3-diethoxy-N-[1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81094494
(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97103906
N-[1-(3-fluorophenyl)ethyl]octan-1-amine
CID 43085696
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
2-[2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]ethoxy]ethanol
CID 28727780
N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
CID 54964315
(1R)-N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
CID 81364829
3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid
CID 58691957

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol?
The IUPAC name of (2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol (CID 96787699) is (2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol.
What is the SMILES notation for (2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol?
The canonical SMILES for (2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol is C[C@H](O)CCN[C@H](C)c1cccc(F)c1.
What is the InChIKey of (2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol?
The InChIKey is NYKQVBPCDXUDMC-VHSXEESVSA-N. The full InChI is InChI=1S/C12H18FNO/c1-9(15)6-7-14-10(2)11-4-3-5-12(13)8-11/h3-5,8-10,14-15H,6-7H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol?
(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol has a molecular weight of 211.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol is sourced from PubChem (CID 96787699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).