2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid

C14H17BrClNO2 — CID 66157283

IUPAC2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid
SMILESO=C(O)C(c1cc(Cl)ccc1Br)N1CCCCCC1
InChIInChI=1S/C14H17BrClNO2/c15-12-6-5-10(16)9-11(12)13(14(18)19)17-7-3-1-2-4-8-17/h5-6,9,13H,1-4,7-8H2,(H,18,19)
InChIKeyPLQHJCBDYBTVJW-UHFFFAOYSA-N
MW346.65 g/mol
LogP4.10
Rot. Bonds3

About 2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid

2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid (PubChem CID 66157283) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid
PubChem CID66157283
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Name2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid
SMILESO=C(O)C(c1cc(Cl)ccc1Br)N1CCCCCC1
InChIInChI=1S/C14H17BrClNO2/c15-12-6-5-10(16)9-11(12)13(14(18)19)17-7-3-1-2-4-8-17/h5-6,9,13H,1-4,7-8H2,(H,18,19)
InChIKeyPLQHJCBDYBTVJW-UHFFFAOYSA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid?
The IUPAC name of 2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid (CID 66157283) is 2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid?
The canonical SMILES for 2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid is O=C(O)C(c1cc(Cl)ccc1Br)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid?
The InChIKey is PLQHJCBDYBTVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c15-12-6-5-10(16)9-11(12)13(14(18)19)17-7-3-1-2-4-8-17/h5-6,9,13H,1-4,7-8H2,(H,18,19).
What are the key properties of 2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid?
2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid has a molecular weight of 346.65 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid is sourced from PubChem (CID 66157283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).