3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol

C22H24ClF6NO3 — CID 87960589

IUPAC3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cc(OCCC(Cc2cccc(OC(F)(F)F)c2)NCC(O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H24ClF6NO3/c1-2-15-12-17(6-7-19(15)23)32-9-8-16(30-13-20(31)21(24,25)26)10-14-4-3-5-18(11-14)33-22(27,28)29/h3-7,11-12,16,20,30-31H,2,8-10,13H2,1H3
InChIKeySAFRDMABBLSCMG-UHFFFAOYSA-N
MW499.88 g/mol
LogP5.69
Rot. Bonds11

About 3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol

3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 87960589) has the molecular formula C22H24ClF6NO3 and a molecular weight of 499.88 g/mol. Its IUPAC name is 3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID87960589
Molecular FormulaC22H24ClF6NO3
Molecular Weight499.88 g/mol
Exact Mass499.13
IUPAC Name3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cc(OCCC(Cc2cccc(OC(F)(F)F)c2)NCC(O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H24ClF6NO3/c1-2-15-12-17(6-7-19(15)23)32-9-8-16(30-13-20(31)21(24,25)26)10-14-4-3-5-18(11-14)33-22(27,28)29/h3-7,11-12,16,20,30-31H,2,8-10,13H2,1H3
InChIKeySAFRDMABBLSCMG-UHFFFAOYSA-N
XLogP5.69
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 10208763
(2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 11978779
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
ethane;1-[3-(trifluoromethoxy)phenyl]pentan-2-ol
CID 143267662
(2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 11635494
3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
CID 22261550
1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705
2-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 66848411
4-(4-chloro-3-ethylphenoxy)-N-propan-2-ylbutan-1-amine
CID 62485010
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 83306649
(2R)-1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 86814419

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol (CID 87960589) is 3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol is CCc1cc(OCCC(Cc2cccc(OC(F)(F)F)c2)NCC(O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is SAFRDMABBLSCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF6NO3/c1-2-15-12-17(6-7-19(15)23)32-9-8-16(30-13-20(31)21(24,25)26)10-14-4-3-5-18(11-14)33-22(27,28)29/h3-7,11-12,16,20,30-31H,2,8-10,13H2,1H3.
What are the key properties of 3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol?
3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 499.88 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 87960589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).