4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C16H19BrFNO2 — CID 155060355

IUPAC4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(CNc3ccc(F)c(Br)c3)(CC1)CC2
InChIInChI=1S/C16H19BrFNO2/c17-12-9-11(1-2-13(12)18)19-10-15-3-6-16(7-4-15,8-5-15)14(20)21/h1-2,9,19H,3-8,10H2,(H,20,21)
InChIKeyYBCPOLQJWLPRSE-UHFFFAOYSA-N
MW356.24 g/mol
LogP4.43
Rot. Bonds4

About 4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 155060355) has the molecular formula C16H19BrFNO2 and a molecular weight of 356.24 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID155060355
Molecular FormulaC16H19BrFNO2
Molecular Weight356.24 g/mol
Exact Mass355.06
IUPAC Name4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(CNc3ccc(F)c(Br)c3)(CC1)CC2
InChIInChI=1S/C16H19BrFNO2/c17-12-9-11(1-2-13(12)18)19-10-15-3-6-16(7-4-15,8-5-15)14(20)21/h1-2,9,19H,3-8,10H2,(H,20,21)
InChIKeyYBCPOLQJWLPRSE-UHFFFAOYSA-N
XLogP4.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 154682953
4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499815
1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 113364175
1-[[(3-bromo-4-fluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791307
3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline
CID 104777237
N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107034985
N-(3-bromo-4-fluorophenyl)-1-phenylcyclopropane-1-carboxamide
CID 115661448
1-amino-N-(3-bromo-4-fluorophenyl)cyclobutane-1-carboxamide
CID 104778247
2-(3-bromo-4-fluoroanilino)-1-morpholin-4-ylethanone
CID 113242520
N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide
CID 104779359
N-(3-bromo-4-fluorophenyl)-4-(propylamino)benzamide
CID 104781544
1-amino-N-(3-bromo-4-fluorophenyl)cyclohexane-1-carboxamide
CID 115733761

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 155060355) is 4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(CNc3ccc(F)c(Br)c3)(CC1)CC2.
What is the InChIKey of 4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is YBCPOLQJWLPRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO2/c17-12-9-11(1-2-13(12)18)19-10-15-3-6-16(7-4-15,8-5-15)14(20)21/h1-2,9,19H,3-8,10H2,(H,20,21).
What are the key properties of 4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 356.24 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 155060355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).