(3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate

C16H21BrFNO2 — CID 63446756

IUPAC(3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate
SMILESCC1CC(OC(=O)c2cc(N)c(F)cc2Br)CC(C)(C)C1
InChIInChI=1S/C16H21BrFNO2/c1-9-4-10(8-16(2,3)7-9)21-15(20)11-5-14(19)13(18)6-12(11)17/h5-6,9-10H,4,7-8,19H2,1-3H3
InChIKeyJGBLWSKEWVWTJE-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.54
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate

(3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 63446756) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate
PubChem CID63446756
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Name(3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate
SMILESCC1CC(OC(=O)c2cc(N)c(F)cc2Br)CC(C)(C)C1
InChIInChI=1S/C16H21BrFNO2/c1-9-4-10(8-16(2,3)7-9)21-15(20)11-5-14(19)13(18)6-12(11)17/h5-6,9-10H,4,7-8,19H2,1-3H3
InChIKeyJGBLWSKEWVWTJE-UHFFFAOYSA-N
XLogP4.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate (CID 63446756) is (3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate is CC1CC(OC(=O)c2cc(N)c(F)cc2Br)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is JGBLWSKEWVWTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-9-4-10(8-16(2,3)7-9)21-15(20)11-5-14(19)13(18)6-12(11)17/h5-6,9-10H,4,7-8,19H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate?
(3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 358.25 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 63446756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).