2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid

C14H17BrFNO2 — CID 54914626

IUPAC2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid
SMILESO=C(O)C(c1ccc(F)c(Br)c1)N1CCCCCC1
InChIInChI=1S/C14H17BrFNO2/c15-11-9-10(5-6-12(11)16)13(14(18)19)17-7-3-1-2-4-8-17/h5-6,9,13H,1-4,7-8H2,(H,18,19)
InChIKeyKYQDNHIFLMOCPI-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.59
Rot. Bonds3

About 2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid

2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid (PubChem CID 54914626) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid
PubChem CID54914626
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid
SMILESO=C(O)C(c1ccc(F)c(Br)c1)N1CCCCCC1
InChIInChI=1S/C14H17BrFNO2/c15-11-9-10(5-6-12(11)16)13(14(18)19)17-7-3-1-2-4-8-17/h5-6,9,13H,1-4,7-8H2,(H,18,19)
InChIKeyKYQDNHIFLMOCPI-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid
CID 81447698
2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid
CID 66157283
2-(azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid
CID 54914947
2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid
CID 66157085
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
2-piperidin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
CID 82093557
2-(3,5-difluorophenyl)-2-pyrrolidin-1-ylacetic acid
CID 106531817
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 54890387
3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64528121
2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061543
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid?
The IUPAC name of 2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid (CID 54914626) is 2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid?
The canonical SMILES for 2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid is O=C(O)C(c1ccc(F)c(Br)c1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid?
The InChIKey is KYQDNHIFLMOCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-11-9-10(5-6-12(11)16)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-(3-bromo-4-fluorophenyl)acetic acid?
2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid has a molecular weight of 330.20 g/mol, XLogP of 3.59, 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-(3-bromo-4-fluorophenyl)acetic acid is sourced from PubChem (CID 54914626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).