(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane

C43H63F6NO8 — CID 159124264

IUPAC(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane
SMILESC1CCOC1.CCOC(=O)C(F)(F)F.NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1.O=C(CCC[C@@H](O)c1cccc(OCC2CCCCC2)c1)C(F)(F)F
InChIInChI=1S/C19H25F3O3.C16H25NO2.C4H5F3O2.C4H8O/c20-19(21,22)18(24)11-5-10-17(23)15-8-4-9-16(12-15)25-13-14-6-2-1-3-7-14;17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13;1-2-9-3(8)4(5,6)7;1-2-4-5-3-1/h4,8-9,12,14,17,23H,1-3,5-7,10-11,13H2;4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2;2H2,1H3;1-4H2/t17-;16-;;/m11../s1
InChIKeyKGBXDROQKQGKJZ-QNXHJMOMSA-N
MW835.96 g/mol
LogP9.92
Rot. Bonds15

About (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane

(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane (PubChem CID 159124264) has the molecular formula C43H63F6NO8 and a molecular weight of 835.96 g/mol. Its IUPAC name is (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane.

Molecular Properties

Compound Name(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane
PubChem CID159124264
Molecular FormulaC43H63F6NO8
Molecular Weight835.96 g/mol
Exact Mass835.45
IUPAC Name(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane
SMILESC1CCOC1.CCOC(=O)C(F)(F)F.NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1.O=C(CCC[C@@H](O)c1cccc(OCC2CCCCC2)c1)C(F)(F)F
InChIInChI=1S/C19H25F3O3.C16H25NO2.C4H5F3O2.C4H8O/c20-19(21,22)18(24)11-5-10-17(23)15-8-4-9-16(12-15)25-13-14-6-2-1-3-7-14;17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13;1-2-9-3(8)4(5,6)7;1-2-4-5-3-1/h4,8-9,12,14,17,23H,1-3,5-7,10-11,13H2;4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2;2H2,1H3;1-4H2/t17-;16-;;/m11../s1
InChIKeyKGBXDROQKQGKJZ-QNXHJMOMSA-N
XLogP9.92
TPSA137.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.96
LogP ≤ 59.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane with MolForge

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Related Compounds

(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;ethane
CID 143785909
3-amino-1-[3-(oxan-3-ylmethoxy)phenyl]propan-1-ol
CID 123649469
1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
CID 58097643
cis-(1R,3S)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol
CID 25256210
(1R)-1-[3-(cyclohexylmethoxy)phenyl]-5-iminohexan-1-ol
CID 157299159
3-amino-1-[3-[(1-oxothian-4-yl)methoxy]phenyl]propan-1-ol
CID 90405447
3-[3-(cyclooctylmethoxy)phenyl]-3-methoxypropan-1-amine
CID 170002396
1-[3-(oxan-4-ylmethoxy)phenyl]propan-1-ol
CID 142795569
3-[3-(cyclohexylmethoxy)phenyl]hexan-1-amine
CID 143785986
cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane
CID 160696089
CID 172583865
CID 172583865
3-amino-1-(3-ethoxyphenyl)propan-1-ol
CID 79135598

Frequently Asked Questions

What is the IUPAC name of (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane?
The IUPAC name of (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane (CID 159124264) is (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane.
What is the SMILES notation for (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane?
The canonical SMILES for (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane is C1CCOC1.CCOC(=O)C(F)(F)F.NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1.O=C(CCC[C@@H](O)c1cccc(OCC2CCCCC2)c1)C(F)(F)F.
What is the InChIKey of (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane?
The InChIKey is KGBXDROQKQGKJZ-QNXHJMOMSA-N. The full InChI is InChI=1S/C19H25F3O3.C16H25NO2.C4H5F3O2.C4H8O/c20-19(21,22)18(24)11-5-10-17(23)15-8-4-9-16(12-15)25-13-14-6-2-1-3-7-14;17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13;1-2-9-3(8)4(5,6)7;1-2-4-5-3-1/h4,8-9,12,14,17,23H,1-3,5-7,10-11,13H2;4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2;2H2,1H3;1-4H2/t17-;16-;;/m11../s1.
What are the key properties of (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane?
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane has a molecular weight of 835.96 g/mol, XLogP of 9.92, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;(6R)-6-[3-(cyclohexylmethoxy)phenyl]-1,1,1-trifluoro-6-hydroxyhexan-2-one;ethyl 2,2,2-trifluoroacetate;oxolane is sourced from PubChem (CID 159124264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).