3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C17H14ClF6NO — CID 11143780

IUPAC3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H14ClF6NO/c18-13-5-2-6-14(8-13)25(10-15(26)17(22,23)24)9-11-3-1-4-12(7-11)16(19,20)21/h1-8,15,26H,9-10H2
InChIKeySWHZNINAWOZUQV-UHFFFAOYSA-N
MW397.75 g/mol
LogP5.29
Rot. Bonds5

About 3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 11143780) has the molecular formula C17H14ClF6NO and a molecular weight of 397.75 g/mol. Its IUPAC name is 3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
PubChem CID11143780
Molecular FormulaC17H14ClF6NO
Molecular Weight397.75 g/mol
Exact Mass397.07
IUPAC Name3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H14ClF6NO/c18-13-5-2-6-14(8-13)25(10-15(26)17(22,23)24)9-11-3-1-4-12(7-11)16(19,20)21/h1-8,15,26H,9-10H2
InChIKeySWHZNINAWOZUQV-UHFFFAOYSA-N
XLogP5.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.75
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 11143780) is 3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is SWHZNINAWOZUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF6NO/c18-13-5-2-6-14(8-13)25(10-15(26)17(22,23)24)9-11-3-1-4-12(7-11)16(19,20)21/h1-8,15,26H,9-10H2.
What are the key properties of 3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 397.75 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 11143780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).