1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate

C17H25ClFNO2 — CID 146368436

IUPAC1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate
SMILESCCCC(F)OC(=O)CCCC(C)(CN)c1ccccc1Cl
InChIInChI=1S/C17H25ClFNO2/c1-3-7-15(19)22-16(21)10-6-11-17(2,12-20)13-8-4-5-9-14(13)18/h4-5,8-9,15H,3,6-7,10-12,20H2,1-2H3
InChIKeyZDQARAIFVJSAIB-UHFFFAOYSA-N
MW329.84 g/mol
LogP4.37
Rot. Bonds9

About 1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate

1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate (PubChem CID 146368436) has the molecular formula C17H25ClFNO2 and a molecular weight of 329.84 g/mol. Its IUPAC name is 1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate.

Molecular Properties

Compound Name1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate
PubChem CID146368436
Molecular FormulaC17H25ClFNO2
Molecular Weight329.84 g/mol
Exact Mass329.16
IUPAC Name1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate
SMILESCCCC(F)OC(=O)CCCC(C)(CN)c1ccccc1Cl
InChIInChI=1S/C17H25ClFNO2/c1-3-7-15(19)22-16(21)10-6-11-17(2,12-20)13-8-4-5-9-14(13)18/h4-5,8-9,15H,3,6-7,10-12,20H2,1-2H3
InChIKeyZDQARAIFVJSAIB-UHFFFAOYSA-N
XLogP4.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.84
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate
CID 146368493
1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 146368432
1-fluorobutyl 5-amino-4-(2-fluorophenyl)pentanoate
CID 146368450
1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate
CID 146368562
1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate
CID 146368383
tert-butyl 6-amino-5-methyl-5-phenylhexanoate
CID 153407915
1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
CID 146368484
1-fluorooctyl nonanoate
CID 175208382
6-amino-5-methyl-5-phenylhexanoic acid
CID 146308084
ethyl 2-(2-chlorophenyl)-2-(propylamino)propanoate
CID 60796649
1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride
CID 146368517
[(1R)-1-(2-chlorophenyl)ethyl] butanoate
CID 141384028

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate?
The IUPAC name of 1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate (CID 146368436) is 1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate.
What is the SMILES notation for 1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate?
The canonical SMILES for 1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate is CCCC(F)OC(=O)CCCC(C)(CN)c1ccccc1Cl.
What is the InChIKey of 1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate?
The InChIKey is ZDQARAIFVJSAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFNO2/c1-3-7-15(19)22-16(21)10-6-11-17(2,12-20)13-8-4-5-9-14(13)18/h4-5,8-9,15H,3,6-7,10-12,20H2,1-2H3.
What are the key properties of 1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate?
1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate has a molecular weight of 329.84 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate is sourced from PubChem (CID 146368436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).