1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol

C18H17F6NO — CID 11100897

IUPAC1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
SMILESCc1ccc(N(Cc2cccc(C(F)(F)F)c2)CC(O)C(F)(F)F)cc1
InChIInChI=1S/C18H17F6NO/c1-12-5-7-15(8-6-12)25(11-16(26)18(22,23)24)10-13-3-2-4-14(9-13)17(19,20)21/h2-9,16,26H,10-11H2,1H3
InChIKeyPWNNIAOUGAYQKY-UHFFFAOYSA-N
MW377.33 g/mol
LogP4.94
Rot. Bonds5

About 1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol

1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol (PubChem CID 11100897) has the molecular formula C18H17F6NO and a molecular weight of 377.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
PubChem CID11100897
Molecular FormulaC18H17F6NO
Molecular Weight377.33 g/mol
Exact Mass377.12
IUPAC Name1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
SMILESCc1ccc(N(Cc2cccc(C(F)(F)F)c2)CC(O)C(F)(F)F)cc1
InChIInChI=1S/C18H17F6NO/c1-12-5-7-15(8-6-12)25(11-16(26)18(22,23)24)10-13-3-2-4-14(9-13)17(19,20)21/h2-9,16,26H,10-11H2,1H3
InChIKeyPWNNIAOUGAYQKY-UHFFFAOYSA-N
XLogP4.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol (CID 11100897) is 1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol is Cc1ccc(N(Cc2cccc(C(F)(F)F)c2)CC(O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?
The InChIKey is PWNNIAOUGAYQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6NO/c1-12-5-7-15(8-6-12)25(11-16(26)18(22,23)24)10-13-3-2-4-14(9-13)17(19,20)21/h2-9,16,26H,10-11H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?
1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 377.33 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 11100897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).