2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid

C14H19FN2O2 — CID 114012213

IUPAC2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
SMILESCN1CCCN(Cc2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C14H19FN2O2/c1-16-5-2-6-17(8-7-16)10-11-3-4-13(15)12(9-11)14(18)19/h3-4,9H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyGMOCWNOUWRGLJT-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.66
Rot. Bonds3

About 2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid

2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid (PubChem CID 114012213) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
PubChem CID114012213
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
SMILESCN1CCCN(Cc2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C14H19FN2O2/c1-16-5-2-6-17(8-7-16)10-11-3-4-13(15)12(9-11)14(18)19/h3-4,9H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyGMOCWNOUWRGLJT-UHFFFAOYSA-N
XLogP1.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
CID 107880673
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107880779
5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221627
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline
CID 63188505
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid
CID 107880927
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107880844
2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
CID 84789213
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid (CID 114012213) is 2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid is CN1CCCN(Cc2ccc(F)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid?
The InChIKey is GMOCWNOUWRGLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-16-5-2-6-17(8-7-16)10-11-3-4-13(15)12(9-11)14(18)19/h3-4,9H,2,5-8,10H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid?
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid has a molecular weight of 266.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid is sourced from PubChem (CID 114012213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).