1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine

C14H18FNO2 — CID 156768350

IUPAC1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1ccc(C2OC=CO2)c(F)c1
InChIInChI=1S/C14H18FNO2/c1-9(2)13(16)8-10-3-4-11(12(15)7-10)14-17-5-6-18-14/h3-7,9,13-14H,8,16H2,1-2H3
InChIKeyDFPFYPIYZWZDJK-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.87
Rot. Bonds4

About 1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine

1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine (PubChem CID 156768350) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine
PubChem CID156768350
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1ccc(C2OC=CO2)c(F)c1
InChIInChI=1S/C14H18FNO2/c1-9(2)13(16)8-10-3-4-11(12(15)7-10)14-17-5-6-18-14/h3-7,9,13-14H,8,16H2,1-2H3
InChIKeyDFPFYPIYZWZDJK-UHFFFAOYSA-N
XLogP2.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butan-1-amine
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(1R,2S)-1-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-fluoro-1-methoxypropan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine?
The IUPAC name of 1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine (CID 156768350) is 1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine?
The canonical SMILES for 1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine is CC(C)C(N)Cc1ccc(C2OC=CO2)c(F)c1.
What is the InChIKey of 1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine?
The InChIKey is DFPFYPIYZWZDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9(2)13(16)8-10-3-4-11(12(15)7-10)14-17-5-6-18-14/h3-7,9,13-14H,8,16H2,1-2H3.
What are the key properties of 1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine?
1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine has a molecular weight of 251.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxol-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine is sourced from PubChem (CID 156768350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).