3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

C23H25ClF7NO3 — CID 10208763

IUPAC3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cc(OCCCN(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C23H25ClF7NO3/c1-2-16-12-17(7-8-19(16)24)34-10-4-9-32(14-20(33)22(27,28)29)13-15-5-3-6-18(11-15)35-23(30,31)21(25)26/h3,5-8,11-12,20-21,33H,2,4,9-10,13-14H2,1H3
InChIKeyIELXUOOARVGPDV-UHFFFAOYSA-N
MW531.90 g/mol
LogP6.33
Rot. Bonds13

About 3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10208763) has the molecular formula C23H25ClF7NO3 and a molecular weight of 531.90 g/mol. Its IUPAC name is 3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID10208763
Molecular FormulaC23H25ClF7NO3
Molecular Weight531.90 g/mol
Exact Mass531.14
IUPAC Name3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cc(OCCCN(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C23H25ClF7NO3/c1-2-16-12-17(7-8-19(16)24)34-10-4-9-32(14-20(33)22(27,28)29)13-15-5-3-6-18(11-15)35-23(30,31)21(25)26/h3,5-8,11-12,20-21,33H,2,4,9-10,13-14H2,1H3
InChIKeyIELXUOOARVGPDV-UHFFFAOYSA-N
XLogP6.33
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.90
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(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
(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
3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol
CID 87960589
3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
CID 22261550
1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol
CID 154454033
3-[[4-(2-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 87443631
1,1,1-trifluoro-3-[3-(4-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 11092814
1,1,1-trifluoro-3-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 89357744
3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10863893
4-[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]phenol
CID 10918359
1,1,1-trifluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 24888199
3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
CID 131723484

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 10208763) is 3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is CCc1cc(OCCCN(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is IELXUOOARVGPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF7NO3/c1-2-16-12-17(7-8-19(16)24)34-10-4-9-32(14-20(33)22(27,28)29)13-15-5-3-6-18(11-15)35-23(30,31)21(25)26/h3,5-8,11-12,20-21,33H,2,4,9-10,13-14H2,1H3.
What are the key properties of 3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?
3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 531.90 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10208763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).