2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid

C16H23FN2O2 — CID 106699931

IUPAC2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid
SMILESCCCN1CCC(NCc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C16H23FN2O2/c1-2-7-19-8-5-13(6-9-19)18-11-12-3-4-14(16(20)21)15(17)10-12/h3-4,10,13,18H,2,5-9,11H2,1H3,(H,20,21)
InChIKeyKXHNVKXTLZKDIJ-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.49
Rot. Bonds6

About 2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid

2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid (PubChem CID 106699931) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid
PubChem CID106699931
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid
SMILESCCCN1CCC(NCc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C16H23FN2O2/c1-2-7-19-8-5-13(6-9-19)18-11-12-3-4-14(16(20)21)15(17)10-12/h3-4,10,13,18H,2,5-9,11H2,1H3,(H,20,21)
InChIKeyKXHNVKXTLZKDIJ-UHFFFAOYSA-N
XLogP2.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-1-propylpiperidin-4-amine
CID 115708311
N-[[3-fluoro-4-(4-propylpiperazin-1-yl)phenyl]methyl]cyclopropanamine
CID 43281201
N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine
CID 81002478
4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluorophenol
CID 103784727
N-[(4-iodophenyl)methyl]-1-propylpiperidin-4-amine
CID 65479012
2-[5-[[(1-propylpiperidin-4-yl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894407
4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699396
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 106700058
2-fluoro-4-methoxy-N-(1-propylpiperidin-4-yl)benzamide
CID 103603316
2,6-dibromo-4-[[(1-propylpiperidin-4-yl)amino]methyl]phenol
CID 103603286
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988
N-(1-benzofuran-5-ylmethyl)-1-propylpiperidin-4-amine;ethane
CID 143221470

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid (CID 106699931) is 2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid is CCCN1CCC(NCc2ccc(C(=O)O)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is KXHNVKXTLZKDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-7-19-8-5-13(6-9-19)18-11-12-3-4-14(16(20)21)15(17)10-12/h3-4,10,13,18H,2,5-9,11H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid?
2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 294.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 106699931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).