1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene

C21H35FO — CID 150178720

IUPAC1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
SMILESCCCCCCCCC(CCc1cccc(F)c1)C(C)(C)OC
InChIInChI=1S/C21H35FO/c1-5-6-7-8-9-10-13-19(21(2,3)23-4)16-15-18-12-11-14-20(22)17-18/h11-12,14,17,19H,5-10,13,15-16H2,1-4H3
InChIKeyFKYRRYYRTZLBPQ-UHFFFAOYSA-N
MW322.51 g/mol
LogP6.55
Rot. Bonds12

About 1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene

1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene (PubChem CID 150178720) has the molecular formula C21H35FO and a molecular weight of 322.51 g/mol. Its IUPAC name is 1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
PubChem CID150178720
Molecular FormulaC21H35FO
Molecular Weight322.51 g/mol
Exact Mass322.27
IUPAC Name1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
SMILESCCCCCCCCC(CCc1cccc(F)c1)C(C)(C)OC
InChIInChI=1S/C21H35FO/c1-5-6-7-8-9-10-13-19(21(2,3)23-4)16-15-18-12-11-14-20(22)17-18/h11-12,14,17,19H,5-10,13,15-16H2,1-4H3
InChIKeyFKYRRYYRTZLBPQ-UHFFFAOYSA-N
XLogP6.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034
1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
CID 152738135
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
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
1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene
CID 151293119
1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
1-[2-(1,1-dimethoxydecoxy)ethyl]-3-fluorobenzene
CID 150948230
1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene
CID 151007142

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene?
The IUPAC name of 1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene (CID 150178720) is 1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene.
What is the SMILES notation for 1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene?
The canonical SMILES for 1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene is CCCCCCCCC(CCc1cccc(F)c1)C(C)(C)OC.
What is the InChIKey of 1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene?
The InChIKey is FKYRRYYRTZLBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FO/c1-5-6-7-8-9-10-13-19(21(2,3)23-4)16-15-18-12-11-14-20(22)17-18/h11-12,14,17,19H,5-10,13,15-16H2,1-4H3.
What are the key properties of 1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene?
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene has a molecular weight of 322.51 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene is sourced from PubChem (CID 150178720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).