ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene

C31H48F2 — CID 164905149

IUPACethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene
SMILESCC.CC.CC.CCc1ccc(F)cc1.CCc1cccc(F)c1.CCc1ccccc1C
InChIInChI=1S/C9H12.2C8H9F.3C2H6/c1-3-9-7-5-4-6-8(9)2;1-2-7-3-5-8(9)6-4-7;1-2-7-4-3-5-8(9)6-7;3*1-2/h4-7H,3H2,1-2H3;2*3-6H,2H2,1H3;3*1-2H3
InChIKeySUYRBDSPKRHOSQ-UHFFFAOYSA-N
MW458.72 g/mol
LogP10.41
Rot. Bonds3

About ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene

ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene (PubChem CID 164905149) has the molecular formula C31H48F2 and a molecular weight of 458.72 g/mol. Its IUPAC name is ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene.

Molecular Properties

Compound Nameethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene
PubChem CID164905149
Molecular FormulaC31H48F2
Molecular Weight458.72 g/mol
Exact Mass458.37
IUPAC Nameethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene
SMILESCC.CC.CC.CCc1ccc(F)cc1.CCc1cccc(F)c1.CCc1ccccc1C
InChIInChI=1S/C9H12.2C8H9F.3C2H6/c1-3-9-7-5-4-6-8(9)2;1-2-7-3-5-8(9)6-4-7;1-2-7-4-3-5-8(9)6-7;3*1-2/h4-7H,3H2,1-2H3;2*3-6H,2H2,1H3;3*1-2H3
InChIKeySUYRBDSPKRHOSQ-UHFFFAOYSA-N
XLogP10.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

N-ethyl-1-(3-fluorophenyl)-4-(2-methylphenyl)butan-2-amine
CID 62367606
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
carbanide;ethane;1-ethyl-2-methylbenzene;yttrium
CID 165046421
1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene
CID 63542842
1-[(4-ethylphenyl)methyl]-4-fluoro-2-methylbenzene
CID 142860311
1-(3-fluorophenyl)-4-(2-methylphenyl)butan-2-ol
CID 55149163
bis(1-ethyl-4-fluorobenzene);4-fluoro-1,2-dimethylbenzene
CID 143106792
2-[(3-fluorophenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 62530380
butane;ethane;1-ethyl-2-methylbenzene;methane
CID 144514138
1,4-diethyl-2-methylbenzene;ethane
CID 158451617
[1-(3-fluorophenyl)-3-(2-methylphenyl)propan-2-yl]hydrazine
CID 105204751
1-ethyl-2,3-dimethylbenzene;1-ethyl-2-methylbenzene
CID 158943282

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene?
The IUPAC name of ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene (CID 164905149) is ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene.
What is the SMILES notation for ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene?
The canonical SMILES for ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene is CC.CC.CC.CCc1ccc(F)cc1.CCc1cccc(F)c1.CCc1ccccc1C.
What is the InChIKey of ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene?
The InChIKey is SUYRBDSPKRHOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C8H9F.3C2H6/c1-3-9-7-5-4-6-8(9)2;1-2-7-3-5-8(9)6-4-7;1-2-7-4-3-5-8(9)6-7;3*1-2/h4-7H,3H2,1-2H3;2*3-6H,2H2,1H3;3*1-2H3.
What are the key properties of ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene?
ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene has a molecular weight of 458.72 g/mol, XLogP of 10.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene is sourced from PubChem (CID 164905149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).