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

C14H20FNO2 — CID 138672915

IUPAC1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1ccc(C2OCCO2)c(F)c1
InChIInChI=1S/C14H20FNO2/c1-9(2)13(16)8-10-3-4-11(12(15)7-10)14-17-5-6-18-14/h3-4,7,9,13-14H,5-6,8,16H2,1-2H3
InChIKeyCSDIOUUHOKPJSK-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.40
Rot. Bonds4

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

1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine (PubChem CID 138672915) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine
PubChem CID138672915
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1ccc(C2OCCO2)c(F)c1
InChIInChI=1S/C14H20FNO2/c1-9(2)13(16)8-10-3-4-11(12(15)7-10)14-17-5-6-18-14/h3-4,7,9,13-14H,5-6,8,16H2,1-2H3
InChIKeyCSDIOUUHOKPJSK-UHFFFAOYSA-N
XLogP2.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine?
The IUPAC name of 1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine (CID 138672915) is 1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine?
The canonical SMILES for 1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine is CC(C)C(N)Cc1ccc(C2OCCO2)c(F)c1.
What is the InChIKey of 1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine?
The InChIKey is CSDIOUUHOKPJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9(2)13(16)8-10-3-4-11(12(15)7-10)14-17-5-6-18-14/h3-4,7,9,13-14H,5-6,8,16H2,1-2H3.
What are the key properties of 1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine?
1-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine has a molecular weight of 253.32 g/mol, XLogP of 2.40, 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-dioxolan-2-yl)-3-fluorophenyl]-3-methylbutan-2-amine is sourced from PubChem (CID 138672915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).