(2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C25H22F7NO2 — CID 10458682

IUPAC(2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(C)cc(Oc2cccc(N(Cc3ccc(C(F)(F)F)cc3F)C[C@@H](O)C(F)(F)F)c2)c1
InChIInChI=1S/C25H22F7NO2/c1-15-8-16(2)10-21(9-15)35-20-5-3-4-19(12-20)33(14-23(34)25(30,31)32)13-17-6-7-18(11-22(17)26)24(27,28)29/h3-12,23,34H,13-14H2,1-2H3/t23-/m1/s1
InChIKeyWQPULLVGQPRFQE-HSZRJFAPSA-N
MW501.44 g/mol
LogP7.18
Rot. Bonds7

About (2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10458682) has the molecular formula C25H22F7NO2 and a molecular weight of 501.44 g/mol. Its IUPAC name is (2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
PubChem CID10458682
Molecular FormulaC25H22F7NO2
Molecular Weight501.44 g/mol
Exact Mass501.15
IUPAC Name(2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(C)cc(Oc2cccc(N(Cc3ccc(C(F)(F)F)cc3F)C[C@@H](O)C(F)(F)F)c2)c1
InChIInChI=1S/C25H22F7NO2/c1-15-8-16(2)10-21(9-15)35-20-5-3-4-19(12-20)33(14-23(34)25(30,31)32)13-17-6-7-18(11-22(17)26)24(27,28)29/h3-12,23,34H,13-14H2,1-2H3/t23-/m1/s1
InChIKeyWQPULLVGQPRFQE-HSZRJFAPSA-N
XLogP7.18
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 54370963
1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol
CID 22564252
(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol
CID 10281937
(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol
CID 58716443
3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 22038611
3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10186000
2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 87973884
(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol
CID 54531722
1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol
CID 142270073
3-[3-(3,5-dimethylphenoxy)-N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10075327
1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
CID 24886546
1,1,1-trifluoro-3-[3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
CID 24886784

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 10458682) is (2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is Cc1cc(C)cc(Oc2cccc(N(Cc3ccc(C(F)(F)F)cc3F)C[C@@H](O)C(F)(F)F)c2)c1.
What is the InChIKey of (2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is WQPULLVGQPRFQE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22F7NO2/c1-15-8-16(2)10-21(9-15)35-20-5-3-4-19(12-20)33(14-23(34)25(30,31)32)13-17-6-7-18(11-22(17)26)24(27,28)29/h3-12,23,34H,13-14H2,1-2H3/t23-/m1/s1.
What are the key properties of (2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 501.44 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10458682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).