3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid

C19H22FNO2 — CID 110447470

IUPAC3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(F)c(-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C19H22FNO2/c1-13(10-19(22)23)16-8-9-18(20)17(11-16)15-6-4-14(5-7-15)12-21(2)3/h4-9,11,13H,10,12H2,1-3H3,(H,22,23)
InChIKeyKTLYMPKWAFWDIQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP4.13
Rot. Bonds6

About 3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid

3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid (PubChem CID 110447470) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid
PubChem CID110447470
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Name3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(F)c(-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C19H22FNO2/c1-13(10-19(22)23)16-8-9-18(20)17(11-16)15-6-4-14(5-7-15)12-21(2)3/h4-9,11,13H,10,12H2,1-3H3,(H,22,23)
InChIKeyKTLYMPKWAFWDIQ-UHFFFAOYSA-N
XLogP4.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid?
The IUPAC name of 3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid (CID 110447470) is 3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid.
What is the SMILES notation for 3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid?
The canonical SMILES for 3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid is CC(CC(=O)O)c1ccc(F)c(-c2ccc(CN(C)C)cc2)c1.
What is the InChIKey of 3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid?
The InChIKey is KTLYMPKWAFWDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-13(10-19(22)23)16-8-9-18(20)17(11-16)15-6-4-14(5-7-15)12-21(2)3/h4-9,11,13H,10,12H2,1-3H3,(H,22,23).
What are the key properties of 3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid?
3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid has a molecular weight of 315.39 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid is sourced from PubChem (CID 110447470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).