1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C16H19BrFNO3 — CID 120543696

IUPAC1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1ccc(F)c(Br)c1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H19BrFNO3/c17-12-8-11(4-5-13(12)18)9-14(20)19-10-16(15(21)22)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-10H2,(H,19,20)(H,21,22)
InChIKeyUIPKCAYFYQZFDT-UHFFFAOYSA-N
MW372.23 g/mol
LogP3.28
Rot. Bonds5

About 1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120543696) has the molecular formula C16H19BrFNO3 and a molecular weight of 372.23 g/mol. Its IUPAC name is 1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120543696
Molecular FormulaC16H19BrFNO3
Molecular Weight372.23 g/mol
Exact Mass371.05
IUPAC Name1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1ccc(F)c(Br)c1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H19BrFNO3/c17-12-8-11(4-5-13(12)18)9-14(20)19-10-16(15(21)22)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-10H2,(H,19,20)(H,21,22)
InChIKeyUIPKCAYFYQZFDT-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[[2-(3,4-difluorophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445278
1-[[(3-bromo-4-fluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791307
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362285
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 71915475
1-[[(5-bromo-2-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435679
1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544014
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311970
1-[[[2-(4-chlorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311997
1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435855
1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545011
1-[[[2-(3-aminophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433600
2-(3-bromo-4-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447608

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120543696) is 1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(Cc1ccc(F)c(Br)c1)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UIPKCAYFYQZFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO3/c17-12-8-11(4-5-13(12)18)9-14(20)19-10-16(15(21)22)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-10H2,(H,19,20)(H,21,22).
What are the key properties of 1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 372.23 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120543696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).