[5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol

C20H21F6NO — CID 118349198

IUPAC[5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol
SMILESCCN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)c1ccc(C)c(CO)c1
InChIInChI=1S/C20H21F6NO/c1-4-27(13(3)14-6-5-12(2)15(7-14)11-28)18-9-16(19(21,22)23)8-17(10-18)20(24,25)26/h5-10,13,28H,4,11H2,1-3H3
InChIKeyMDDOWJMKOFYCRH-UHFFFAOYSA-N
MW405.38 g/mol
LogP6.11
Rot. Bonds5

About [5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol

[5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol (PubChem CID 118349198) has the molecular formula C20H21F6NO and a molecular weight of 405.38 g/mol. Its IUPAC name is [5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol.

Molecular Properties

Compound Name[5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol
PubChem CID118349198
Molecular FormulaC20H21F6NO
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Name[5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol
SMILESCCN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)c1ccc(C)c(CO)c1
InChIInChI=1S/C20H21F6NO/c1-4-27(13(3)14-6-5-12(2)15(7-14)11-28)18-9-16(19(21,22)23)8-17(10-18)20(24,25)26/h5-10,13,28H,4,11H2,1-3H3
InChIKeyMDDOWJMKOFYCRH-UHFFFAOYSA-N
XLogP6.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol?
The IUPAC name of [5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol (CID 118349198) is [5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol.
What is the SMILES notation for [5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol?
The canonical SMILES for [5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol is CCN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)c1ccc(C)c(CO)c1.
What is the InChIKey of [5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol?
The InChIKey is MDDOWJMKOFYCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO/c1-4-27(13(3)14-6-5-12(2)15(7-14)11-28)18-9-16(19(21,22)23)8-17(10-18)20(24,25)26/h5-10,13,28H,4,11H2,1-3H3.
What are the key properties of [5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol?
[5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol has a molecular weight of 405.38 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[N-ethyl-3,5-bis(trifluoromethyl)anilino]ethyl]-2-methylphenyl]methanol is sourced from PubChem (CID 118349198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).