7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine

C27H47FN2O2 — CID 143707666

IUPAC7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine
SMILESCCC(CF)COc1ccc2c(c1)OC(CC(C)CC(CC)CCCC(C)CCNC)N2
InChIInChI=1S/C27H47FN2O2/c1-6-22(10-8-9-20(3)13-14-29-5)15-21(4)16-27-30-25-12-11-24(17-26(25)32-27)31-19-23(7-2)18-28/h11-12,17,20-23,27,29-30H,6-10,13-16,18-19H2,1-5H3
InChIKeyPDMJHESVFCALPQ-UHFFFAOYSA-N
MW450.68 g/mol
LogP7.05
Rot. Bonds17

About 7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine

7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine (PubChem CID 143707666) has the molecular formula C27H47FN2O2 and a molecular weight of 450.68 g/mol. Its IUPAC name is 7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine.

Molecular Properties

Compound Name7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine
PubChem CID143707666
Molecular FormulaC27H47FN2O2
Molecular Weight450.68 g/mol
Exact Mass450.36
IUPAC Name7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine
SMILESCCC(CF)COc1ccc2c(c1)OC(CC(C)CC(CC)CCCC(C)CCNC)N2
InChIInChI=1S/C27H47FN2O2/c1-6-22(10-8-9-20(3)13-14-29-5)15-21(4)16-27-30-25-12-11-24(17-26(25)32-27)31-19-23(7-2)18-28/h11-12,17,20-23,27,29-30H,6-10,13-16,18-19H2,1-5H3
InChIKeyPDMJHESVFCALPQ-UHFFFAOYSA-N
XLogP7.05
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.68
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine?
The IUPAC name of 7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine (CID 143707666) is 7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine.
What is the SMILES notation for 7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine?
The canonical SMILES for 7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine is CCC(CF)COc1ccc2c(c1)OC(CC(C)CC(CC)CCCC(C)CCNC)N2.
What is the InChIKey of 7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine?
The InChIKey is PDMJHESVFCALPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47FN2O2/c1-6-22(10-8-9-20(3)13-14-29-5)15-21(4)16-27-30-25-12-11-24(17-26(25)32-27)31-19-23(7-2)18-28/h11-12,17,20-23,27,29-30H,6-10,13-16,18-19H2,1-5H3.
What are the key properties of 7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine?
7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine has a molecular weight of 450.68 g/mol, XLogP of 7.05, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-10-[6-[2-(fluoromethyl)butoxy]-2,3-dihydro-1,3-benzoxazol-2-yl]-N,3,9-trimethyldecan-1-amine is sourced from PubChem (CID 143707666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).