1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene

C24H41FO2 — CID 170689167

IUPAC1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene
SMILESCC(C)OCCOCCCCCCCCCCCCCc1cccc(F)c1
InChIInChI=1S/C24H41FO2/c1-22(2)27-20-19-26-18-13-11-9-7-5-3-4-6-8-10-12-15-23-16-14-17-24(25)21-23/h14,16-17,21-22H,3-13,15,18-20H2,1-2H3
InChIKeyTWTYTELOECJRCF-UHFFFAOYSA-N
MW380.59 g/mol
LogP7.10
Rot. Bonds18

About 1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene

1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene (PubChem CID 170689167) has the molecular formula C24H41FO2 and a molecular weight of 380.59 g/mol. Its IUPAC name is 1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene
PubChem CID170689167
Molecular FormulaC24H41FO2
Molecular Weight380.59 g/mol
Exact Mass380.31
IUPAC Name1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene
SMILESCC(C)OCCOCCCCCCCCCCCCCc1cccc(F)c1
InChIInChI=1S/C24H41FO2/c1-22(2)27-20-19-26-18-13-11-9-7-5-3-4-6-8-10-12-15-23-16-14-17-24(25)21-23/h14,16-17,21-22H,3-13,15,18-20H2,1-2H3
InChIKeyTWTYTELOECJRCF-UHFFFAOYSA-N
XLogP7.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene
CID 170689156
1-fluoro-3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene
CID 170689061
12-(3-propan-2-yloxypropoxy)dodecylbenzene
CID 170688779
1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene
CID 170689211
6-propan-2-yloxyhexylbenzene
CID 57124523
CID 90172853
CID 90172853
N-[(3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 60977027
6-(3-fluorophenyl)hexan-1-amine
CID 95437731
1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
CID 145255748
3-(3-fluorophenyl)-N-(2-propan-2-yloxyethyl)propanamide
CID 110418848
1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene
CID 151769004
N-[3-(3-fluorophenyl)propoxy]methanamine
CID 117126889

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene?
The IUPAC name of 1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene (CID 170689167) is 1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene.
What is the SMILES notation for 1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene?
The canonical SMILES for 1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene is CC(C)OCCOCCCCCCCCCCCCCc1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene?
The InChIKey is TWTYTELOECJRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FO2/c1-22(2)27-20-19-26-18-13-11-9-7-5-3-4-6-8-10-12-15-23-16-14-17-24(25)21-23/h14,16-17,21-22H,3-13,15,18-20H2,1-2H3.
What are the key properties of 1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene?
1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene has a molecular weight of 380.59 g/mol, XLogP of 7.10, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene is sourced from PubChem (CID 170689167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).