methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate

C17H18FNO2 — CID 22349880

IUPACmethyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(C(C)(C)N)cc1
InChIInChI=1S/C17H18FNO2/c1-17(2,19)12-9-7-11(8-10-12)13-5-4-6-14(18)15(13)16(20)21-3/h4-10H,19H2,1-3H3
InChIKeyHDRRYUKRKAFTOI-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.47
Rot. Bonds3

About methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate

methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate (PubChem CID 22349880) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate
PubChem CID22349880
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(C(C)(C)N)cc1
InChIInChI=1S/C17H18FNO2/c1-17(2,19)12-9-7-11(8-10-12)13-5-4-6-14(18)15(13)16(20)21-3/h4-10H,19H2,1-3H3
InChIKeyHDRRYUKRKAFTOI-UHFFFAOYSA-N
XLogP3.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate (CID 22349880) is methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1-c1ccc(C(C)(C)N)cc1.
What is the InChIKey of methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate?
The InChIKey is HDRRYUKRKAFTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-17(2,19)12-9-7-11(8-10-12)13-5-4-6-14(18)15(13)16(20)21-3/h4-10H,19H2,1-3H3.
What are the key properties of methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate?
methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate has a molecular weight of 287.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate is sourced from PubChem (CID 22349880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).