N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine

C16H25FN2O — CID 90381198

IUPACN-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine
SMILESCOc1cc(NC2CN(CCF)C2)ccc1C(C)(C)C
InChIInChI=1S/C16H25FN2O/c1-16(2,3)14-6-5-12(9-15(14)20-4)18-13-10-19(11-13)8-7-17/h5-6,9,13,18H,7-8,10-11H2,1-4H3
InChIKeyKCDNNWZGTILHJA-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.06
Rot. Bonds5

About N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine

N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine (PubChem CID 90381198) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine.

Molecular Properties

Compound NameN-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine
PubChem CID90381198
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC NameN-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine
SMILESCOc1cc(NC2CN(CCF)C2)ccc1C(C)(C)C
InChIInChI=1S/C16H25FN2O/c1-16(2,3)14-6-5-12(9-15(14)20-4)18-13-10-19(11-13)8-7-17/h5-6,9,13,18H,7-8,10-11H2,1-4H3
InChIKeyKCDNNWZGTILHJA-UHFFFAOYSA-N
XLogP3.06
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine?
The IUPAC name of N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine (CID 90381198) is N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine.
What is the SMILES notation for N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine?
The canonical SMILES for N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine is COc1cc(NC2CN(CCF)C2)ccc1C(C)(C)C.
What is the InChIKey of N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine?
The InChIKey is KCDNNWZGTILHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-16(2,3)14-6-5-12(9-15(14)20-4)18-13-10-19(11-13)8-7-17/h5-6,9,13,18H,7-8,10-11H2,1-4H3.
What are the key properties of N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine?
N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine has a molecular weight of 280.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-3-methoxyphenyl)-1-(2-fluoroethyl)azetidin-3-amine is sourced from PubChem (CID 90381198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).