(3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate

C15H18FNO2 — CID 138046435

IUPAC(3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1(C(=O)Oc2ccc(F)c(N)c2)CC2CCC1C2
InChIInChI=1S/C15H18FNO2/c1-15(8-9-2-3-10(15)6-9)14(18)19-11-4-5-12(16)13(17)7-11/h4-5,7,9-10H,2-3,6,8,17H2,1H3
InChIKeyAJJGKNKMDSPKLT-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.14
Rot. Bonds2

About (3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate

(3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 138046435) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is (3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID138046435
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name(3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1(C(=O)Oc2ccc(F)c(N)c2)CC2CCC1C2
InChIInChI=1S/C15H18FNO2/c1-15(8-9-2-3-10(15)6-9)14(18)19-11-4-5-12(16)13(17)7-11/h4-5,7,9-10H,2-3,6,8,17H2,1H3
InChIKeyAJJGKNKMDSPKLT-UHFFFAOYSA-N
XLogP3.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 138046435) is (3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1(C(=O)Oc2ccc(F)c(N)c2)CC2CCC1C2.
What is the InChIKey of (3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AJJGKNKMDSPKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-15(8-9-2-3-10(15)6-9)14(18)19-11-4-5-12(16)13(17)7-11/h4-5,7,9-10H,2-3,6,8,17H2,1H3.
What are the key properties of (3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate?
(3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 263.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-fluorophenyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 138046435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).