ethane;1-ethyl-2-(trifluoromethoxy)benzene

C13H21F3O — CID 177219375

IUPACethane;1-ethyl-2-(trifluoromethoxy)benzene
SMILESCC.CC.CCc1ccccc1OC(F)(F)F
InChIInChI=1S/C9H9F3O.2C2H6/c1-2-7-5-3-4-6-8(7)13-9(10,11)12;2*1-2/h3-6H,2H2,1H3;2*1-2H3
InChIKeyPDNZGMJQJDUICD-UHFFFAOYSA-N
MW250.30 g/mol
LogP5.20
Rot. Bonds2

About ethane;1-ethyl-2-(trifluoromethoxy)benzene

ethane;1-ethyl-2-(trifluoromethoxy)benzene (PubChem CID 177219375) has the molecular formula C13H21F3O and a molecular weight of 250.30 g/mol. Its IUPAC name is ethane;1-ethyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Nameethane;1-ethyl-2-(trifluoromethoxy)benzene
PubChem CID177219375
Molecular FormulaC13H21F3O
Molecular Weight250.30 g/mol
Exact Mass250.15
IUPAC Nameethane;1-ethyl-2-(trifluoromethoxy)benzene
SMILESCC.CC.CCc1ccccc1OC(F)(F)F
InChIInChI=1S/C9H9F3O.2C2H6/c1-2-7-5-3-4-6-8(7)13-9(10,11)12;2*1-2/h3-6H,2H2,1H3;2*1-2H3
InChIKeyPDNZGMJQJDUICD-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.30
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1,1-difluoroethoxy)-2-ethylbenzene
CID 144727435
CID 142546618
CID 142546618
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CID 13132255
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
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2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene
CID 118841491
1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
CID 53433961
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CID 174483817
N-(2,6-diethylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 112808737
N-[[2-(trifluoromethoxy)phenyl]methyl]hydroxylamine
CID 82684299
dichloro-[[2-(trifluoromethoxy)phenyl]methyl]silane
CID 149252031
methanidyl-[[2-(trifluoromethoxy)phenyl]methyl]azanium
CID 20723500
4-ethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3869376

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-2-(trifluoromethoxy)benzene?
The IUPAC name of ethane;1-ethyl-2-(trifluoromethoxy)benzene (CID 177219375) is ethane;1-ethyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for ethane;1-ethyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for ethane;1-ethyl-2-(trifluoromethoxy)benzene is CC.CC.CCc1ccccc1OC(F)(F)F.
What is the InChIKey of ethane;1-ethyl-2-(trifluoromethoxy)benzene?
The InChIKey is PDNZGMJQJDUICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O.2C2H6/c1-2-7-5-3-4-6-8(7)13-9(10,11)12;2*1-2/h3-6H,2H2,1H3;2*1-2H3.
What are the key properties of ethane;1-ethyl-2-(trifluoromethoxy)benzene?
ethane;1-ethyl-2-(trifluoromethoxy)benzene has a molecular weight of 250.30 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 177219375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).