1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene

C13H14F6O — CID 145448265

IUPAC1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene
SMILESCO[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C13H14F6O/c1-7(2)11(20-3)8-4-9(12(14,15)16)6-10(5-8)13(17,18)19/h4-7,11H,1-3H3/t11-/m0/s1
InChIKeyDKYVNMUIQAYYRP-NSHDSACASA-N
MW300.24 g/mol
LogP5.07
Rot. Bonds3

About 1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene

1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 145448265) has the molecular formula C13H14F6O and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID145448265
Molecular FormulaC13H14F6O
Molecular Weight300.24 g/mol
Exact Mass300.09
IUPAC Name1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene
SMILESCO[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C13H14F6O/c1-7(2)11(20-3)8-4-9(12(14,15)16)6-10(5-8)13(17,18)19/h4-7,11H,1-3H3/t11-/m0/s1
InChIKeyDKYVNMUIQAYYRP-NSHDSACASA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.24
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol
CID 174317253
1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene
CID 134472031
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile
CID 172578467
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
(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
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 139245768
[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate
CID 145448297

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene (CID 145448265) is 1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene is CO[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of 1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is DKYVNMUIQAYYRP-NSHDSACASA-N. The full InChI is InChI=1S/C13H14F6O/c1-7(2)11(20-3)8-4-9(12(14,15)16)6-10(5-8)13(17,18)19/h4-7,11H,1-3H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene?
1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 300.24 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 145448265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).