1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene

C27H47FO3 — CID 172707034

IUPAC1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
SMILESCCCCCCCCC(CCc1cccc(F)c1)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C27H47FO3/c1-5-9-10-11-12-13-16-25(19-18-24-15-14-17-26(28)23-24)27(29-20-6-2,30-21-7-3)31-22-8-4/h14-15,17,23,25H,5-13,16,18-22H2,1-4H3
InChIKeyDSNGCGBWHOBDMD-UHFFFAOYSA-N
MW438.67 g/mol
LogP8.06
Rot. Bonds20

About 1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene

1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene (PubChem CID 172707034) has the molecular formula C27H47FO3 and a molecular weight of 438.67 g/mol. Its IUPAC name is 1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
PubChem CID172707034
Molecular FormulaC27H47FO3
Molecular Weight438.67 g/mol
Exact Mass438.35
IUPAC Name1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
SMILESCCCCCCCCC(CCc1cccc(F)c1)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C27H47FO3/c1-5-9-10-11-12-13-16-25(19-18-24-15-14-17-26(28)23-24)27(29-20-6-2,30-21-7-3)31-22-8-4/h14-15,17,23,25H,5-13,16,18-22H2,1-4H3
InChIKeyDSNGCGBWHOBDMD-UHFFFAOYSA-N
XLogP8.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 150178720
1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene
CID 151544789
1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
CID 172700843
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene
CID 151007142
1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene
CID 151769004
3-(trimethoxymethyl)decylbenzene
CID 151123781
1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene
CID 150948230
N-[4-(tripropoxymethyl)dodecyl]aniline
CID 151444668

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene?
The IUPAC name of 1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene (CID 172707034) is 1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene.
What is the SMILES notation for 1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene?
The canonical SMILES for 1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene is CCCCCCCCC(CCc1cccc(F)c1)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene?
The InChIKey is DSNGCGBWHOBDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47FO3/c1-5-9-10-11-12-13-16-25(19-18-24-15-14-17-26(28)23-24)27(29-20-6-2,30-21-7-3)31-22-8-4/h14-15,17,23,25H,5-13,16,18-22H2,1-4H3.
What are the key properties of 1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene?
1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene has a molecular weight of 438.67 g/mol, XLogP of 8.06, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene is sourced from PubChem (CID 172707034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).