1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol

C13H17F3O2 — CID 156765420

IUPAC1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol
SMILESCCC(C)Oc1ccccc1C(O)CC(F)(F)F
InChIInChI=1S/C13H17F3O2/c1-3-9(2)18-12-7-5-4-6-10(12)11(17)8-13(14,15)16/h4-7,9,11,17H,3,8H2,1-2H3
InChIKeyZMBYUTCIIGMSRQ-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.85
Rot. Bonds5

About 1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol

1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol (PubChem CID 156765420) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol
PubChem CID156765420
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol
SMILESCCC(C)Oc1ccccc1C(O)CC(F)(F)F
InChIInChI=1S/C13H17F3O2/c1-3-9(2)18-12-7-5-4-6-10(12)11(17)8-13(14,15)16/h4-7,9,11,17H,3,8H2,1-2H3
InChIKeyZMBYUTCIIGMSRQ-UHFFFAOYSA-N
XLogP3.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol with MolForge

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Related Compounds

1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
CID 162348223
(1S)-1-[2-(difluoromethoxy)phenyl]propan-1-ol
CID 78930737
(1R)-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol
CID 63365266
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
3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol
CID 156764449
(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]-N-ethylethanamine
CID 93007357
(1S)-1-[2-(3,3,3-trifluoropropoxy)phenyl]propan-1-ol
CID 78996550
2-(2-butan-2-yloxyphenyl)-4,4,5,5,5-pentafluoropentan-2-ol
CID 156764378
3,3,3-trifluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 61087261
N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine
CID 100556033
1-[2-(difluoromethoxy)phenyl]-3-methylbutan-1-ol
CID 63893645
1-butan-2-yloxy-2-ethylbenzene
CID 64763289

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol (CID 156765420) is 1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol is CCC(C)Oc1ccccc1C(O)CC(F)(F)F.
What is the InChIKey of 1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol?
The InChIKey is ZMBYUTCIIGMSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-3-9(2)18-12-7-5-4-6-10(12)11(17)8-13(14,15)16/h4-7,9,11,17H,3,8H2,1-2H3.
What are the key properties of 1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol?
1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol has a molecular weight of 262.27 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 156765420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).