3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol

C14H17F5O2 — CID 172679512

IUPAC3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol
SMILESCC(C)(C)Oc1ccc(C(O)CC(F)(F)C(F)F)cc1F
InChIInChI=1S/C14H17F5O2/c1-13(2,3)21-11-5-4-8(6-9(11)15)10(20)7-14(18,19)12(16)17/h4-6,10,12,20H,7H2,1-3H3
InChIKeyAEZCKLBHBCYFIL-UHFFFAOYSA-N
MW312.28 g/mol
LogP4.33
Rot. Bonds5

About 3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol

3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol (PubChem CID 172679512) has the molecular formula C14H17F5O2 and a molecular weight of 312.28 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol.

Molecular Properties

Compound Name3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol
PubChem CID172679512
Molecular FormulaC14H17F5O2
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Name3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol
SMILESCC(C)(C)Oc1ccc(C(O)CC(F)(F)C(F)F)cc1F
InChIInChI=1S/C14H17F5O2/c1-13(2,3)21-11-5-4-8(6-9(11)15)10(20)7-14(18,19)12(16)17/h4-6,10,12,20H,7H2,1-3H3
InChIKeyAEZCKLBHBCYFIL-UHFFFAOYSA-N
XLogP4.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-Methoxybenzyl alcohol
CID 7738
4-Methoxyphenethyl alcohol
CID 69705
3-(4-Methoxyphenyl)-1-propanol
CID 79406
1'-Hydroxyestragole
CID 40003
4-Acetoxybenzyl alcohol
CID 95906
1-(4-Methoxyphenyl)-1-propanol
CID 92218
4-(Acetyloxy)-alpha-ethenylbenzenemethanol
CID 71596738
1-(4-Methoxyphenyl)propane-1,2-diol
CID 3016654
Benzenemethanol, 4-(acetyloxy)-alpha-methyl-
CID 92345
2,2,2-Trifluoro-1-(4-methoxyphenyl)ethan-1-ol
CID 244560
4-Ethoxybenzyl alcohol
CID 80345
1-(4-Methoxyphenyl)ethanol
CID 101148

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol?
The IUPAC name of 3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol (CID 172679512) is 3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol.
What is the SMILES notation for 3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol?
The canonical SMILES for 3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol is CC(C)(C)Oc1ccc(C(O)CC(F)(F)C(F)F)cc1F.
What is the InChIKey of 3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol?
The InChIKey is AEZCKLBHBCYFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O2/c1-13(2,3)21-11-5-4-8(6-9(11)15)10(20)7-14(18,19)12(16)17/h4-6,10,12,20H,7H2,1-3H3.
What are the key properties of 3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol?
3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol has a molecular weight of 312.28 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoro-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-ol is sourced from PubChem (CID 172679512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).