(2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol

C17H15F6NO3 — CID 58716455

IUPAC(2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol
SMILESCc1cccc(N(C[C@@H](O)C(F)(F)F)Oc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H15F6NO3/c1-11-4-2-5-12(8-11)24(10-15(25)16(18,19)20)27-14-7-3-6-13(9-14)26-17(21,22)23/h2-9,15,25H,10H2,1H3/t15-/m1/s1
InChIKeyVNQUWZMJCAEXBX-OAHLLOKOSA-N
MW395.30 g/mol
LogP4.62
Rot. Bonds6

About (2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol

(2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol (PubChem CID 58716455) has the molecular formula C17H15F6NO3 and a molecular weight of 395.30 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol
PubChem CID58716455
Molecular FormulaC17H15F6NO3
Molecular Weight395.30 g/mol
Exact Mass395.10
IUPAC Name(2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol
SMILESCc1cccc(N(C[C@@H](O)C(F)(F)F)Oc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H15F6NO3/c1-11-4-2-5-12(8-11)24(10-15(25)16(18,19)20)27-14-7-3-6-13(9-14)26-17(21,22)23/h2-9,15,25H,10H2,1H3/t15-/m1/s1
InChIKeyVNQUWZMJCAEXBX-OAHLLOKOSA-N
XLogP4.62
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol
CID 10283314
ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol
CID 91375218
3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol
CID 10145009
(2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
CID 10290109
(2S)-1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
CID 10239932
(2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol
CID 59040118
(2S)-3-[3-[(4-ethylphenyl)methoxy]-N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol
CID 10311866
1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
CID 23383261
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]propan-2-ol
CID 10348119
3-[3-(3,4-dichlorophenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol
CID 10121943
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol (CID 58716455) is (2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol is Cc1cccc(N(C[C@@H](O)C(F)(F)F)Oc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol?
The InChIKey is VNQUWZMJCAEXBX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15F6NO3/c1-11-4-2-5-12(8-11)24(10-15(25)16(18,19)20)27-14-7-3-6-13(9-14)26-17(21,22)23/h2-9,15,25H,10H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol?
(2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol has a molecular weight of 395.30 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol is sourced from PubChem (CID 58716455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).