2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid

C17H22ClF3N2O2 — CID 122043465

IUPAC2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(Cc2cc(Cl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22ClF3N2O2/c1-22(11-16(24)25)15-3-2-5-23(6-4-15)10-12-7-13(17(19,20)21)9-14(18)8-12/h7-9,15H,2-6,10-11H2,1H3,(H,24,25)
InChIKeyJOVSQEGNQRQKME-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.73
Rot. Bonds5

About 2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122043465) has the molecular formula C17H22ClF3N2O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is 2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122043465
Molecular FormulaC17H22ClF3N2O2
Molecular Weight378.82 g/mol
Exact Mass378.13
IUPAC Name2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(Cc2cc(Cl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22ClF3N2O2/c1-22(11-16(24)25)15-3-2-5-23(6-4-15)10-12-7-13(17(19,20)21)9-14(18)8-12/h7-9,15H,2-6,10-11H2,1H3,(H,24,25)
InChIKeyJOVSQEGNQRQKME-UHFFFAOYSA-N
XLogP3.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid (CID 122043465) is 2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCCN(Cc2cc(Cl)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is JOVSQEGNQRQKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N2O2/c1-22(11-16(24)25)15-3-2-5-23(6-4-15)10-12-7-13(17(19,20)21)9-14(18)8-12/h7-9,15H,2-6,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 378.82 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122043465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).