ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene

C13H16F6O — CID 142256273

IUPACethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
SMILESCC.CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F6O.C2H6/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-2/h3-6H,1-2H3;1-2H3/t6-;/m1./s1
InChIKeyLCPROTHLSZBPSK-FYZOBXCZSA-N
MW302.26 g/mol
LogP5.46
Rot. Bonds2

About ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene

ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 142256273) has the molecular formula C13H16F6O and a molecular weight of 302.26 g/mol. Its IUPAC name is ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Nameethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID142256273
Molecular FormulaC13H16F6O
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Nameethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
SMILESCC.CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F6O.C2H6/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-2/h3-6H,1-2H3;1-2H3/t6-;/m1./s1
InChIKeyLCPROTHLSZBPSK-FYZOBXCZSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.26
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene
CID 145448265
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol
CID 174317253
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
CID 89293959
3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
CID 142807985
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetic acid;hydrochloride
CID 87973193
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate
CID 142807949
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171218118
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene (CID 142256273) is ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene is CC.CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is LCPROTHLSZBPSK-FYZOBXCZSA-N. The full InChI is InChI=1S/C11H10F6O.C2H6/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-2/h3-6H,1-2H3;1-2H3/t6-;/m1./s1.
What are the key properties of ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 302.26 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 142256273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).