methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate

C18H20FNO2 — CID 10518395

IUPACmethyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N)c2cccc(F)c2)cc1
InChIInChI=1S/C18H20FNO2/c1-22-17(21)7-2-4-13-8-10-14(11-9-13)18(20)15-5-3-6-16(19)12-15/h3,5-6,8-12,18H,2,4,7,20H2,1H3
InChIKeyHNZLLPBPDSMVAL-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate

methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate (PubChem CID 10518395) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate
PubChem CID10518395
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Namemethyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N)c2cccc(F)c2)cc1
InChIInChI=1S/C18H20FNO2/c1-22-17(21)7-2-4-13-8-10-14(11-9-13)18(20)15-5-3-6-16(19)12-15/h3,5-6,8-12,18H,2,4,7,20H2,1H3
InChIKeyHNZLLPBPDSMVAL-UHFFFAOYSA-N
XLogP3.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate (CID 10518395) is methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(N)c2cccc(F)c2)cc1.
What is the InChIKey of methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate?
The InChIKey is HNZLLPBPDSMVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-22-17(21)7-2-4-13-8-10-14(11-9-13)18(20)15-5-3-6-16(19)12-15/h3,5-6,8-12,18H,2,4,7,20H2,1H3.
What are the key properties of methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate?
methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate has a molecular weight of 301.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate is sourced from PubChem (CID 10518395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).