3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol

C22H18F12O2 — CID 160511690

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol
SMILESOC/C=C/c1ccc(C(F)(F)F)cc1C(F)(F)F.OCCCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H10F6O.C11H8F6O/c2*12-10(13,14)8-4-3-7(2-1-5-18)9(6-8)11(15,16)17/h3-4,6,18H,1-2,5H2;1-4,6,18H,5H2/b;2-1+
InChIKeyQTCYUQDEWZOSLL-WLHGVMLRSA-N
MW542.36 g/mol
LogP7.38
Rot. Bonds5

About 3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol

3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol (PubChem CID 160511690) has the molecular formula C22H18F12O2 and a molecular weight of 542.36 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol
PubChem CID160511690
Molecular FormulaC22H18F12O2
Molecular Weight542.36 g/mol
Exact Mass542.11
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol
SMILESOC/C=C/c1ccc(C(F)(F)F)cc1C(F)(F)F.OCCCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H10F6O.C11H8F6O/c2*12-10(13,14)8-4-3-7(2-1-5-18)9(6-8)11(15,16)17/h3-4,6,18H,1-2,5H2;1-4,6,18H,5H2/b;2-1+
InChIKeyQTCYUQDEWZOSLL-WLHGVMLRSA-N
XLogP7.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.36
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-[2-(1,1,2-trifluoroethyl)-4-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 143575574
3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol
CID 155925897
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 19876981
(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one
CID 177494355
4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477046
[2-(3-bromoprop-1-enyl)-5-(trifluoromethyl)phenyl]methanol
CID 169476264
4-[3-[2,4-bis(trifluoromethyl)phenyl]propyl]morpholine
CID 170869353
3-[4-(1,1-difluoroethyl)-2-methylphenyl]propan-1-ol
CID 162574703
4-[2-amino-5-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477172
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
1-[(E)-2-[2,4-bis[2,4-bis(trifluoromethyl)phenyl]-3-[(E)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]cyclobutyl]ethenyl]-2,4-bis(trifluoromethyl)benzene
CID 102210835
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477477

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol (CID 160511690) is 3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol is OC/C=C/c1ccc(C(F)(F)F)cc1C(F)(F)F.OCCCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol?
The InChIKey is QTCYUQDEWZOSLL-WLHGVMLRSA-N. The full InChI is InChI=1S/C11H10F6O.C11H8F6O/c2*12-10(13,14)8-4-3-7(2-1-5-18)9(6-8)11(15,16)17/h3-4,6,18H,1-2,5H2;1-4,6,18H,5H2/b;2-1+.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol?
3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol has a molecular weight of 542.36 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(trifluoromethyl)phenyl]propan-1-ol;(E)-3-[2,4-bis(trifluoromethyl)phenyl]prop-2-en-1-ol is sourced from PubChem (CID 160511690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).