3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol

C14H16F6O2 — CID 174317253

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol
SMILESCOC(C)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)O
InChIInChI=1S/C14H16F6O2/c1-7(21)12(8(2)22-3)9-4-10(13(15,16)17)6-11(5-9)14(18,19)20/h4-8,12,21H,1-3H3
InChIKeyFUBBTOUQPHHOAJ-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.22
Rot. Bonds4

About 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol

3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol (PubChem CID 174317253) has the molecular formula C14H16F6O2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol
PubChem CID174317253
Molecular FormulaC14H16F6O2
Molecular Weight330.27 g/mol
Exact Mass330.11
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol
SMILESCOC(C)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)O
InChIInChI=1S/C14H16F6O2/c1-7(21)12(8(2)22-3)9-4-10(13(15,16)17)6-11(5-9)14(18,19)20/h4-8,12,21H,1-3H3
InChIKeyFUBBTOUQPHHOAJ-UHFFFAOYSA-N
XLogP4.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene
CID 145448265
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
[3,5-bis(trifluoromethyl)phenyl]-(4-methoxyphenyl)methanol
CID 3625167
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 142096836
2-methoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 116712081
2-[3,5-bis(trifluoromethyl)phenyl]hexan-3-ol
CID 83052238
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol (CID 174317253) is 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol is COC(C)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)O.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol?
The InChIKey is FUBBTOUQPHHOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O2/c1-7(21)12(8(2)22-3)9-4-10(13(15,16)17)6-11(5-9)14(18,19)20/h4-8,12,21H,1-3H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol?
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol has a molecular weight of 330.27 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol is sourced from PubChem (CID 174317253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).