4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid

C14H19ClFNO2 — CID 54925483

IUPAC4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H19ClFNO2/c1-10(2)17(8-4-7-14(18)19)9-11-12(15)5-3-6-13(11)16/h3,5-6,10H,4,7-9H2,1-2H3,(H,18,19)
InChIKeyINLKEGXEJKONPY-UHFFFAOYSA-N
MW287.76 g/mol
LogP3.55
Rot. Bonds7

About 4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid

4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 54925483) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
PubChem CID54925483
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H19ClFNO2/c1-10(2)17(8-4-7-14(18)19)9-11-12(15)5-3-6-13(11)16/h3,5-6,10H,4,7-9H2,1-2H3,(H,18,19)
InChIKeyINLKEGXEJKONPY-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid (CID 54925483) is 4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is INLKEGXEJKONPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-10(2)17(8-4-7-14(18)19)9-11-12(15)5-3-6-13(11)16/h3,5-6,10H,4,7-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid?
4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 287.76 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 54925483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).