1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol

C14H17F5O2 — CID 156763584

IUPAC1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
SMILESCCC(C)Oc1ccc(C(O)CC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H17F5O2/c1-3-9(2)21-11-6-4-10(5-7-11)12(20)8-13(15,16)14(17,18)19/h4-7,9,12,20H,3,8H2,1-2H3
InChIKeyZIGXNAVNUCZGHN-UHFFFAOYSA-N
MW312.28 g/mol
LogP4.49
Rot. Bonds6

About 1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol

1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol (PubChem CID 156763584) has the molecular formula C14H17F5O2 and a molecular weight of 312.28 g/mol. Its IUPAC name is 1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol.

Molecular Properties

Compound Name1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
PubChem CID156763584
Molecular FormulaC14H17F5O2
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Name1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
SMILESCCC(C)Oc1ccc(C(O)CC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H17F5O2/c1-3-9(2)21-11-6-4-10(5-7-11)12(20)8-13(15,16)14(17,18)19/h4-7,9,12,20H,3,8H2,1-2H3
InChIKeyZIGXNAVNUCZGHN-UHFFFAOYSA-N
XLogP4.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol with MolForge

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Related Compounds

4-butan-2-yloxybenzoic acid
CID 5132695
1-(4-butan-2-yloxyphenyl)prop-2-en-1-ol
CID 139885484
1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone
CID 156763482
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-methoxyphenyl)octan-1-ol
CID 156764544
3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol
CID 156766061
(1R)-1-(4-butan-2-yloxyphenyl)propan-1-amine
CID 78937309
(2R)-N-[(1S)-1-[4-[(2S)-butan-2-yl]oxyphenyl]ethyl]butan-2-amine
CID 100558254
1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol
CID 156766062
2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764771
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol
CID 156764773
1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
CID 156763940
(1R)-1-[4-[(2R)-butan-2-yl]oxyphenyl]-N-ethylethanamine
CID 93007249

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol?
The IUPAC name of 1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol (CID 156763584) is 1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol.
What is the SMILES notation for 1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol?
The canonical SMILES for 1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol is CCC(C)Oc1ccc(C(O)CC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol?
The InChIKey is ZIGXNAVNUCZGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O2/c1-3-9(2)21-11-6-4-10(5-7-11)12(20)8-13(15,16)14(17,18)19/h4-7,9,12,20H,3,8H2,1-2H3.
What are the key properties of 1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol?
1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol has a molecular weight of 312.28 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol is sourced from PubChem (CID 156763584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).