2-(Azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid

C14H17BrFNO2 — CID 54914947

IUPAC2-(azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid
SMILESC1CCCN(CC1)C(C2=C(C=C(C=C2)Br)F)C(=O)O
InChIInChI=1S/C14H17BrFNO2/c15-10-5-6-11(12(16)9-10)13(14(18)19)17-7-3-1-2-4-8-17/h5-6,9,13H,1-4,7-8H2,(H,18,19)
InChIKeyJVDYLTHOIICYIV-UHFFFAOYSA-N
MW330.19 g/mol
LogP1.30
Rot. Bonds3

About 2-(Azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid

2-(Azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid (PubChem CID 54914947) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(Azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid
PubChem CID54914947
Molecular FormulaC14H17BrFNO2
Molecular Weight330.19 g/mol
Exact Mass329.04
IUPAC Name2-(azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid
SMILESC1CCCN(CC1)C(C2=C(C=C(C=C2)Br)F)C(=O)O
InChIInChI=1S/C14H17BrFNO2/c15-10-5-6-11(12(16)9-10)13(14(18)19)17-7-3-1-2-4-8-17/h5-6,9,13H,1-4,7-8H2,(H,18,19)
InChIKeyJVDYLTHOIICYIV-UHFFFAOYSA-N
XLogP1.30
TPSA40.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity308

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(Azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid?
The IUPAC name of 2-(Azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid (CID 54914947) is 2-(azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(Azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid?
The canonical SMILES for 2-(Azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid is C1CCCN(CC1)C(C2=C(C=C(C=C2)Br)F)C(=O)O.
What is the InChIKey of 2-(Azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid?
The InChIKey is JVDYLTHOIICYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-10-5-6-11(12(16)9-10)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-(4-bromo-2-fluorophenyl)acetic acid?
2-(Azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid has a molecular weight of 330.19 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid is sourced from PubChem (CID 54914947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).