(4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol

C13H19ClFNO2 — CID 91291463

IUPAC(4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol
SMILESC[C@@H](CC(O)CO)N(C)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H19ClFNO2/c1-9(6-11(18)8-17)16(2)7-10-4-3-5-12(15)13(10)14/h3-5,9,11,17-18H,6-8H2,1-2H3/t9-,11?/m0/s1
InChIKeyLNTKASCVLDSSON-FTNKSUMCSA-N
MW275.75 g/mol
LogP2.04
Rot. Bonds6

About (4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol

(4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol (PubChem CID 91291463) has the molecular formula C13H19ClFNO2 and a molecular weight of 275.75 g/mol. Its IUPAC name is (4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol.

Molecular Properties

Compound Name(4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol
PubChem CID91291463
Molecular FormulaC13H19ClFNO2
Molecular Weight275.75 g/mol
Exact Mass275.11
IUPAC Name(4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol
SMILESC[C@@H](CC(O)CO)N(C)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H19ClFNO2/c1-9(6-11(18)8-17)16(2)7-10-4-3-5-12(15)13(10)14/h3-5,9,11,17-18H,6-8H2,1-2H3/t9-,11?/m0/s1
InChIKeyLNTKASCVLDSSON-FTNKSUMCSA-N
XLogP2.04
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[4-(2-Chloro-6-fluorobenzyl)-1-(3-methylbutyl)-2-piperazinyl]ethanol
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Cambridge id 5425968
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2-[4-(2-Chloro-6-fluorobenzyl)-1-cyclopentylpiperazin-2-yl]ethanol
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2-[4-(2-Chloro-4-fluorobenzyl)-1-(2,2-dimethylpropyl)-2-piperazinyl]ethanol
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CID 5333504
2-[4-(2-Chloro-4-fluorobenzyl)-1-methyl-2-piperazinyl]ethanol
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CID 45233748

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol?
The IUPAC name of (4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol (CID 91291463) is (4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol.
What is the SMILES notation for (4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol?
The canonical SMILES for (4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol is C[C@@H](CC(O)CO)N(C)Cc1cccc(F)c1Cl.
What is the InChIKey of (4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol?
The InChIKey is LNTKASCVLDSSON-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H19ClFNO2/c1-9(6-11(18)8-17)16(2)7-10-4-3-5-12(15)13(10)14/h3-5,9,11,17-18H,6-8H2,1-2H3/t9-,11?/m0/s1.
What are the key properties of (4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol?
(4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol has a molecular weight of 275.75 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol is sourced from PubChem (CID 91291463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).