3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol

C12H11F7O2 — CID 156764449

IUPAC3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol
SMILESCOc1ccccc1C(O)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F7O2/c1-21-9-5-3-2-4-7(9)8(20)6-10(13,11(14,15)16)12(17,18)19/h2-5,8,20H,6H2,1H3
InChIKeyCKYNPSSXWUNCTG-UHFFFAOYSA-N
MW320.20 g/mol
LogP3.95
Rot. Bonds4

About 3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol

3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol (PubChem CID 156764449) has the molecular formula C12H11F7O2 and a molecular weight of 320.20 g/mol. Its IUPAC name is 3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol.

Molecular Properties

Compound Name3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol
PubChem CID156764449
Molecular FormulaC12H11F7O2
Molecular Weight320.20 g/mol
Exact Mass320.06
IUPAC Name3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol
SMILESCOc1ccccc1C(O)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F7O2/c1-21-9-5-3-2-4-7(9)8(20)6-10(13,11(14,15)16)12(17,18)19/h2-5,8,20H,6H2,1H3
InChIKeyCKYNPSSXWUNCTG-UHFFFAOYSA-N
XLogP3.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate
CID 156764441
1-(2-chlorophenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol
CID 156764188
(1R,3R)-3-amino-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237893
2-amino-1-(2-methoxyphenyl)ethanol;hydrochloride
CID 54593518
2-bromo-1-(2-methoxyphenyl)ethanol
CID 53441093
3,3,3-trifluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 61087261
3-chloro-1-(2-methoxyphenyl)propan-1-ol
CID 22621589
1-(2-methoxyphenyl)-2-(methylamino)ethanol
CID 14888491
1-ethoxy-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene
CID 156765471
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2-propan-2-yloxyphenyl)nonan-1-ol
CID 156763821
(1R)-4-chloro-1-(2-methoxyphenyl)butan-1-ol
CID 94256955
1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 156765420

Frequently Asked Questions

What is the IUPAC name of 3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol?
The IUPAC name of 3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol (CID 156764449) is 3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol.
What is the SMILES notation for 3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol?
The canonical SMILES for 3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol is COc1ccccc1C(O)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol?
The InChIKey is CKYNPSSXWUNCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F7O2/c1-21-9-5-3-2-4-7(9)8(20)6-10(13,11(14,15)16)12(17,18)19/h2-5,8,20H,6H2,1H3.
What are the key properties of 3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol?
3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol has a molecular weight of 320.20 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol is sourced from PubChem (CID 156764449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).