4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

C12H25ClFNO2 — CID 122155511

IUPAC4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCCCCF.Cl
InChIInChI=1S/C12H24FNO2.ClH/c1-10(2)7-11(9-14)8-12(15)16-6-4-3-5-13;/h10-11H,3-9,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyPORQZXFDSUFILK-MERQFXBCSA-N
MW269.79 g/mol
LogP2.71
Rot. Bonds9

About 4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 122155511) has the molecular formula C12H25ClFNO2 and a molecular weight of 269.79 g/mol. Its IUPAC name is 4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Name4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID122155511
Molecular FormulaC12H25ClFNO2
Molecular Weight269.79 g/mol
Exact Mass269.16
IUPAC Name4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCCCCF.Cl
InChIInChI=1S/C12H24FNO2.ClH/c1-10(2)7-11(9-14)8-12(15)16-6-4-3-5-13;/h10-11H,3-9,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyPORQZXFDSUFILK-MERQFXBCSA-N
XLogP2.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.79
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155440
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155477
2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 106448050
2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate
CID 104563584
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126809418
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368
3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 154762650
2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155518
[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
2-(oxan-2-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126820190

Frequently Asked Questions

What is the IUPAC name of 4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of 4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 122155511) is 4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for 4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for 4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is CC(C)C[C@H](CN)CC(=O)OCCCCF.Cl.
What is the InChIKey of 4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is PORQZXFDSUFILK-MERQFXBCSA-N. The full InChI is InChI=1S/C12H24FNO2.ClH/c1-10(2)7-11(9-14)8-12(15)16-6-4-3-5-13;/h10-11H,3-9,14H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of 4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 269.79 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 122155511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).