(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol

C18H16F7NO — CID 58716443

IUPAC(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol
SMILESCc1cccc(N(Cc2cc(C(F)(F)F)ccc2F)C[C@@H](O)C(F)(F)F)c1
InChIInChI=1S/C18H16F7NO/c1-11-3-2-4-14(7-11)26(10-16(27)18(23,24)25)9-12-8-13(17(20,21)22)5-6-15(12)19/h2-8,16,27H,9-10H2,1H3/t16-/m1/s1
InChIKeyHIICEBUGWGLPCR-MRXNPFEDSA-N
MW395.32 g/mol
LogP5.08
Rot. Bonds5

About (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol (PubChem CID 58716443) has the molecular formula C18H16F7NO and a molecular weight of 395.32 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol
PubChem CID58716443
Molecular FormulaC18H16F7NO
Molecular Weight395.32 g/mol
Exact Mass395.11
IUPAC Name(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol
SMILESCc1cccc(N(Cc2cc(C(F)(F)F)ccc2F)C[C@@H](O)C(F)(F)F)c1
InChIInChI=1S/C18H16F7NO/c1-11-3-2-4-14(7-11)26(10-16(27)18(23,24)25)9-12-8-13(17(20,21)22)5-6-15(12)19/h2-8,16,27H,9-10H2,1H3/t16-/m1/s1
InChIKeyHIICEBUGWGLPCR-MRXNPFEDSA-N
XLogP5.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol (CID 58716443) is (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol is Cc1cccc(N(Cc2cc(C(F)(F)F)ccc2F)C[C@@H](O)C(F)(F)F)c1.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol?
The InChIKey is HIICEBUGWGLPCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16F7NO/c1-11-3-2-4-14(7-11)26(10-16(27)18(23,24)25)9-12-8-13(17(20,21)22)5-6-15(12)19/h2-8,16,27H,9-10H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol has a molecular weight of 395.32 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol is sourced from PubChem (CID 58716443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).