2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid

C16H22ClFN2O2 — CID 122043538

IUPAC2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C16H22ClFN2O2/c1-19(11-16(21)22)14-3-2-7-20(8-6-14)10-12-9-13(17)4-5-15(12)18/h4-5,9,14H,2-3,6-8,10-11H2,1H3,(H,21,22)
InChIKeyRFMOODYSVVSCDP-UHFFFAOYSA-N
MW328.81 g/mol
LogP2.85
Rot. Bonds5

About 2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122043538) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.81 g/mol. Its IUPAC name is 2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122043538
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.81 g/mol
Exact Mass328.14
IUPAC Name2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C16H22ClFN2O2/c1-19(11-16(21)22)14-3-2-7-20(8-6-14)10-12-9-13(17)4-5-15(12)18/h4-5,9,14H,2-3,6-8,10-11H2,1H3,(H,21,22)
InChIKeyRFMOODYSVVSCDP-UHFFFAOYSA-N
XLogP2.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043546
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
2-[[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042922
3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid
CID 114866899
2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043403
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
2-[(1-ethylazepan-4-yl)-methylamino]acetic acid
CID 65077241
2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043530
2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid
CID 122043467
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
2-[[1-[(2-cyclopentyloxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042861
2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
CID 129489700

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid (CID 122043538) is 2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCCN(Cc2cc(Cl)ccc2F)CC1.
What is the InChIKey of 2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is RFMOODYSVVSCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-19(11-16(21)22)14-3-2-7-20(8-6-14)10-12-9-13(17)4-5-15(12)18/h4-5,9,14H,2-3,6-8,10-11H2,1H3,(H,21,22).
What are the key properties of 2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 328.81 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122043538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).