(2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

C26H17ClF13NO2 — CID 87969190

About (2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 87969190) has the molecular formula C26H17ClF13NO2 and a molecular weight of 657.85 g/mol. Its IUPAC name is (2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 87969190
• Molecular Formula: C26H17ClF13NO2
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.07
• IUPAC Name: (2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
• SMILES: O[C@H](CNC(c1cccc(Oc2ccc(Cl)c(C(F)(F)F)c2)c1)c1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C26H17ClF13NO2/c27-19-8-7-17(11-18(19)23(30,31)32)43-16-6-2-4-14(10-16)21(41-12-20(42)24(33,34)35)13-3-1-5-15(9-13)22(28,29)25(36,37)26(38,39)40/h1-11,20-21,41-42H,12H2/t20-,21?/m1/s1
• InChIKey: QVKKKBSHAHGKHY-VQCQRNETSA-N
• XLogP: 9.04
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of (2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 87969190) is (2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for (2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for (2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is O[C@H](CNC(c1cccc(Oc2ccc(Cl)c(C(F)(F)F)c2)c1)c1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)F.

What is the InChIKey of (2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is QVKKKBSHAHGKHY-VQCQRNETSA-N. The full InChI is InChI=1S/C26H17ClF13NO2/c27-19-8-7-17(11-18(19)23(30,31)32)43-16-6-2-4-14(10-16)21(41-12-20(42)24(33,34)35)13-3-1-5-15(9-13)22(28,29)25(36,37)26(38,39)40/h1-11,20-21,41-42H,12H2/t20-,21?/m1/s1.

What are the key properties of (2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

(2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 657.85 g/mol, XLogP of 9.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 87969190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).