4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline

C17H17FN2O2 — CID 144970941

IUPAC4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline
SMILESCNc1ccc(-c2nc3ccc(OCCCF)cc3o2)cc1
InChIInChI=1S/C17H17FN2O2/c1-19-13-5-3-12(4-6-13)17-20-15-8-7-14(11-16(15)22-17)21-10-2-9-18/h3-8,11,19H,2,9-10H2,1H3
InChIKeyJMKYXWGDBCTJML-UHFFFAOYSA-N
MW300.33 g/mol
LogP4.27
Rot. Bonds6

About 4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline

4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline (PubChem CID 144970941) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline
PubChem CID144970941
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline
SMILESCNc1ccc(-c2nc3ccc(OCCCF)cc3o2)cc1
InChIInChI=1S/C17H17FN2O2/c1-19-13-5-3-12(4-6-13)17-20-15-8-7-14(11-16(15)22-17)21-10-2-9-18/h3-8,11,19H,2,9-10H2,1H3
InChIKeyJMKYXWGDBCTJML-UHFFFAOYSA-N
XLogP4.27
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline
CID 142842122
4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
CID 144970947
4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
CID 129018379
N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine
CID 45137750
(2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol
CID 129018172
3-[(2-phenyl-1,3-benzoxazol-6-yl)oxy]propan-1-ol
CID 117098273
N-methyl-4-(6-tributylstannyl-1,3-benzoxazol-2-yl)aniline
CID 20625606
(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
CID 122413458
2-chloro-6-(2-fluoroethoxy)-1,3-benzoxazole
CID 170558440
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
CID 142715895
5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine
CID 71457286

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline?
The IUPAC name of 4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline (CID 144970941) is 4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline.
What is the SMILES notation for 4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline?
The canonical SMILES for 4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline is CNc1ccc(-c2nc3ccc(OCCCF)cc3o2)cc1.
What is the InChIKey of 4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline?
The InChIKey is JMKYXWGDBCTJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-19-13-5-3-12(4-6-13)17-20-15-8-7-14(11-16(15)22-17)21-10-2-9-18/h3-8,11,19H,2,9-10H2,1H3.
What are the key properties of 4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline?
4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline has a molecular weight of 300.33 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline is sourced from PubChem (CID 144970941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).