1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate

C15H21ClFNO2 — CID 146368493

IUPAC1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate
SMILESCCCC(F)OC(=O)CC(C)(CN)c1ccccc1Cl
InChIInChI=1S/C15H21ClFNO2/c1-3-6-13(17)20-14(19)9-15(2,10-18)11-7-4-5-8-12(11)16/h4-5,7-8,13H,3,6,9-10,18H2,1-2H3
InChIKeyFTGGLDGDDLIRKM-UHFFFAOYSA-N
MW301.79 g/mol
LogP3.59
Rot. Bonds7

About 1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate

1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate (PubChem CID 146368493) has the molecular formula C15H21ClFNO2 and a molecular weight of 301.79 g/mol. Its IUPAC name is 1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate
PubChem CID146368493
Molecular FormulaC15H21ClFNO2
Molecular Weight301.79 g/mol
Exact Mass301.12
IUPAC Name1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate
SMILESCCCC(F)OC(=O)CC(C)(CN)c1ccccc1Cl
InChIInChI=1S/C15H21ClFNO2/c1-3-6-13(17)20-14(19)9-15(2,10-18)11-7-4-5-8-12(11)16/h4-5,7-8,13H,3,6,9-10,18H2,1-2H3
InChIKeyFTGGLDGDDLIRKM-UHFFFAOYSA-N
XLogP3.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate
CID 146368436
1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate
CID 146368562
1-fluorobutyl 5-amino-4-(2-fluorophenyl)pentanoate
CID 146368450
ethyl 2-(2-chlorophenyl)-2-(propylamino)propanoate
CID 60796649
1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 146368432
tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate
CID 146308139
1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate
CID 146368383
1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate
CID 146368302
ethyl 2-(2-chlorophenyl)-2-(methylamino)propanoate
CID 60788388
methyl 4-amino-3-(2-chlorophenyl)-3,4-dimethylpentanoate
CID 66096712
1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride
CID 146368517
1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
CID 146368484

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate?
The IUPAC name of 1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate (CID 146368493) is 1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for 1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for 1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate is CCCC(F)OC(=O)CC(C)(CN)c1ccccc1Cl.
What is the InChIKey of 1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate?
The InChIKey is FTGGLDGDDLIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2/c1-3-6-13(17)20-14(19)9-15(2,10-18)11-7-4-5-8-12(11)16/h4-5,7-8,13H,3,6,9-10,18H2,1-2H3.
What are the key properties of 1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate?
1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate has a molecular weight of 301.79 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 146368493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).