ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate

C14H18BrFN2O2 — CID 115909453

IUPACethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C14H18BrFN2O2/c1-2-20-14(19)18-7-5-10(6-8-18)17-11-3-4-13(16)12(15)9-11/h3-4,9-10,17H,2,5-8H2,1H3
InChIKeyHRBHHKQCGJLUMX-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.62
Rot. Bonds3

About ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate

ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate (PubChem CID 115909453) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
PubChem CID115909453
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Nameethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C14H18BrFN2O2/c1-2-20-14(19)18-7-5-10(6-8-18)17-11-3-4-13(16)12(15)9-11/h3-4,9-10,17H,2,5-8H2,1H3
InChIKeyHRBHHKQCGJLUMX-UHFFFAOYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate 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

ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
ethyl 4-(1-benzothiophen-5-ylamino)piperidine-1-carboxylate
CID 43781917
ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003641
ethyl 4-[4-(methoxymethyl)anilino]piperidine-1-carboxylate
CID 119050059
ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate
CID 112984321
ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112897878
ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109194102
1-[4-(4-fluoro-3-methylanilino)piperidin-1-yl]ethanone
CID 62810559
ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
CID 107787982

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate (CID 115909453) is ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate?
The InChIKey is HRBHHKQCGJLUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-2-20-14(19)18-7-5-10(6-8-18)17-11-3-4-13(16)12(15)9-11/h3-4,9-10,17H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate?
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate has a molecular weight of 345.21 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 115909453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).