ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate

C16H21BrFNO2 — CID 81431210

IUPACethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate
SMILESCCOC(=O)C(NC1CCCCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C16H21BrFNO2/c1-2-21-16(20)15(19-12-6-4-3-5-7-12)11-8-9-13(17)14(18)10-11/h8-10,12,15,19H,2-7H2,1H3
InChIKeyZYKAOYOZYVIWCG-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.11
Rot. Bonds5

About ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate

ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate (PubChem CID 81431210) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate
PubChem CID81431210
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Nameethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate
SMILESCCOC(=O)C(NC1CCCCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C16H21BrFNO2/c1-2-21-16(20)15(19-12-6-4-3-5-7-12)11-8-9-13(17)14(18)10-11/h8-10,12,15,19H,2-7H2,1H3
InChIKeyZYKAOYOZYVIWCG-UHFFFAOYSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-chloro-4-fluorophenyl)-2-(cyclopentylamino)acetate
CID 81146254
ethyl 2-(cyclopentylamino)-2-(3-fluorophenyl)acetate
CID 54892911
2-(4-bromo-3-fluorophenyl)-2-(cyclopentylamino)acetic acid
CID 81437595
ethyl 2-(5-bromo-2-fluorophenyl)-2-(cyclopentylamino)acetate
CID 60998047
ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate
CID 55147934
ethyl 2-(3-chloro-4-fluorophenyl)-2-(cyclopropylamino)acetate
CID 81146015
ethyl 2-(cyclohexylamino)-2-(6-methyl-3-pyridinyl)acetate
CID 104822573
ethyl 2-(4-chloro-2-fluorophenyl)-2-(cyclohexylamino)acetate
CID 114843746
ethyl 2-(cyclohexylamino)-2-(3-methoxyphenyl)acetate
CID 60998192
ethyl 2-(3-chlorophenyl)-2-(cyclopentylamino)acetate
CID 54893052
ethyl 2-(cyclopentylamino)-2-(3,5-dichlorophenyl)acetate
CID 60998051
ethyl 2-(cyclopentylamino)-2-(4-hydroxy-3,5-dimethylphenyl)acetate
CID 60998655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate?
The IUPAC name of ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate (CID 81431210) is ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate?
The canonical SMILES for ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate is CCOC(=O)C(NC1CCCCC1)c1ccc(Br)c(F)c1.
What is the InChIKey of ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate?
The InChIKey is ZYKAOYOZYVIWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-2-21-16(20)15(19-12-6-4-3-5-7-12)11-8-9-13(17)14(18)10-11/h8-10,12,15,19H,2-7H2,1H3.
What are the key properties of ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate?
ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate has a molecular weight of 358.25 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate is sourced from PubChem (CID 81431210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).