1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene)

C40H64F2O3 — CID 143283138

IUPAC1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene)
SMILESCC.CC.CCCCCOc1ccccc1C.CCCCCOc1ccccc1C.COCCCCCc1cccc(F)c1F
InChIInChI=1S/C12H16F2O.2C12H18O.2C2H6/c1-15-9-4-2-3-6-10-7-5-8-11(13)12(10)14;2*1-3-4-7-10-13-12-9-6-5-8-11(12)2;2*1-2/h5,7-8H,2-4,6,9H2,1H3;2*5-6,8-9H,3-4,7,10H2,1-2H3;2*1-2H3
InChIKeyGAHOZUVUQQGFKK-UHFFFAOYSA-N
MW630.95 g/mol
LogP12.50
Rot. Bonds16

About 1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene)

1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene) (PubChem CID 143283138) has the molecular formula C40H64F2O3 and a molecular weight of 630.95 g/mol. Its IUPAC name is 1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene).

Molecular Properties

Compound Name1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene)
PubChem CID143283138
Molecular FormulaC40H64F2O3
Molecular Weight630.95 g/mol
Exact Mass630.48
IUPAC Name1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene)
SMILESCC.CC.CCCCCOc1ccccc1C.CCCCCOc1ccccc1C.COCCCCCc1cccc(F)c1F
InChIInChI=1S/C12H16F2O.2C12H18O.2C2H6/c1-15-9-4-2-3-6-10-7-5-8-11(13)12(10)14;2*1-3-4-7-10-13-12-9-6-5-8-11(12)2;2*1-2/h5,7-8H,2-4,6,9H2,1H3;2*5-6,8-9H,3-4,7,10H2,1-2H3;2*1-2H3
InChIKeyGAHOZUVUQQGFKK-UHFFFAOYSA-N
XLogP12.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.95
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-2-pentoxybenzene
CID 143283195
1-methyl-2-pentadecoxybenzene
CID 154641785
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
CID 139679650
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
1-dodecoxy-2,3-difluorobenzene
CID 15854521
1-heptyl-2-octadecoxybenzene
CID 139667653
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-butyl-2-nonoxybenzene
CID 118255282
1-(bromomethyl)-2-fluoro-3-octoxybenzene
CID 19033781
1,3-difluorobenzene;1-fluoro-2-hexylbenzene;methoxymethane
CID 174924769
1-fluoro-2-heptylbenzene
CID 20721019
1-fluoro-2,3-dioctylbenzene
CID 67729666

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene)?
The IUPAC name of 1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene) (CID 143283138) is 1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene).
What is the SMILES notation for 1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene)?
The canonical SMILES for 1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene) is CC.CC.CCCCCOc1ccccc1C.CCCCCOc1ccccc1C.COCCCCCc1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene)?
The InChIKey is GAHOZUVUQQGFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O.2C12H18O.2C2H6/c1-15-9-4-2-3-6-10-7-5-8-11(13)12(10)14;2*1-3-4-7-10-13-12-9-6-5-8-11(12)2;2*1-2/h5,7-8H,2-4,6,9H2,1H3;2*5-6,8-9H,3-4,7,10H2,1-2H3;2*1-2H3.
What are the key properties of 1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene)?
1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene) has a molecular weight of 630.95 g/mol, XLogP of 12.50, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-(5-methoxypentyl)benzene;ethane;bis(1-methyl-2-pentoxybenzene) is sourced from PubChem (CID 143283138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).