(1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol

C10H14FNO2 — CID 55263608

IUPAC(1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol
SMILESN[C@H](CO)C[C@H](O)c1ccccc1F
InChIInChI=1S/C10H14FNO2/c11-9-4-2-1-3-8(9)10(14)5-7(12)6-13/h1-4,7,10,13-14H,5-6,12H2/t7-,10-/m0/s1
InChIKeyTWZIKFVYWCKLFX-XVKPBYJWSA-N
MW199.22 g/mol
LogP0.57
Rot. Bonds4

About (1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol

(1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol (PubChem CID 55263608) has the molecular formula C10H14FNO2 and a molecular weight of 199.22 g/mol. Its IUPAC name is (1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol.

Molecular Properties

Compound Name(1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol
PubChem CID55263608
Molecular FormulaC10H14FNO2
Molecular Weight199.22 g/mol
Exact Mass199.10
IUPAC Name(1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol
SMILESN[C@H](CO)C[C@H](O)c1ccccc1F
InChIInChI=1S/C10H14FNO2/c11-9-4-2-1-3-8(9)10(14)5-7(12)6-13/h1-4,7,10,13-14H,5-6,12H2/t7-,10-/m0/s1
InChIKeyTWZIKFVYWCKLFX-XVKPBYJWSA-N
XLogP0.57
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-4-(2-fluorophenyl)butane-1,2-diol
CID 144615590
(1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol
CID 123825903
3-ethyl-1-(2-fluorophenyl)pentan-1-ol
CID 82919842
(1S)-2-chloro-1-(2-fluorophenyl)ethanol
CID 83001661
(1S)-2-bromo-1-(2-fluorophenyl)ethanol
CID 24862084
5,5,5-trifluoro-1-(2-fluorophenyl)pentan-1-ol
CID 115515409
(1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol
CID 165352076
bis(2-fluorophenyl)methanol
CID 18424663
2-amino-3-(2-fluorophenyl)propan-1-ol;hydrochloride
CID 3048994
(3S)-3-amino-3-(2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171239204
(1S)-1-(2-fluorophenyl)ethanamine;hydrochloride
CID 45072320
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol
CID 66115906

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol?
The IUPAC name of (1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol (CID 55263608) is (1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol.
What is the SMILES notation for (1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol?
The canonical SMILES for (1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol is N[C@H](CO)C[C@H](O)c1ccccc1F.
What is the InChIKey of (1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol?
The InChIKey is TWZIKFVYWCKLFX-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H14FNO2/c11-9-4-2-1-3-8(9)10(14)5-7(12)6-13/h1-4,7,10,13-14H,5-6,12H2/t7-,10-/m0/s1.
What are the key properties of (1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol?
(1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol has a molecular weight of 199.22 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol is sourced from PubChem (CID 55263608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).