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

C16H23ClFNO2 — CID 146368503

IUPAC1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate
SMILESCCCC(F)OC(=O)CCCC(CN)c1ccccc1Cl
InChIInChI=1S/C16H23ClFNO2/c1-2-6-15(18)21-16(20)10-5-7-12(11-19)13-8-3-4-9-14(13)17/h3-4,8-9,12,15H,2,5-7,10-11,19H2,1H3
InChIKeyDNMGEVCALXSNMS-UHFFFAOYSA-N
MW315.82 g/mol
LogP4.19
Rot. Bonds9

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

1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate (PubChem CID 146368503) has the molecular formula C16H23ClFNO2 and a molecular weight of 315.82 g/mol. Its IUPAC name is 1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate.

Molecular Properties

Compound Name1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate
PubChem CID146368503
Molecular FormulaC16H23ClFNO2
Molecular Weight315.82 g/mol
Exact Mass315.14
IUPAC Name1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate
SMILESCCCC(F)OC(=O)CCCC(CN)c1ccccc1Cl
InChIInChI=1S/C16H23ClFNO2/c1-2-6-15(18)21-16(20)10-5-7-12(11-19)13-8-3-4-9-14(13)17/h3-4,8-9,12,15H,2,5-7,10-11,19H2,1H3
InChIKeyDNMGEVCALXSNMS-UHFFFAOYSA-N
XLogP4.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate?
The IUPAC name of 1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate (CID 146368503) is 1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate.
What is the SMILES notation for 1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate?
The canonical SMILES for 1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate is CCCC(F)OC(=O)CCCC(CN)c1ccccc1Cl.
What is the InChIKey of 1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate?
The InChIKey is DNMGEVCALXSNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO2/c1-2-6-15(18)21-16(20)10-5-7-12(11-19)13-8-3-4-9-14(13)17/h3-4,8-9,12,15H,2,5-7,10-11,19H2,1H3.
What are the key properties of 1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate?
1-fluorobutyl 6-amino-5-(2-chlorophenyl)hexanoate has a molecular weight of 315.82 g/mol, XLogP of 4.19, 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)hexanoate is sourced from PubChem (CID 146368503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).