2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol

C19H18Cl2F6N2O2 — CID 90180691

About 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol

2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 90180691) has the molecular formula C19H18Cl2F6N2O2 and a molecular weight of 491.26 g/mol. Its IUPAC name is 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 90180691
• Molecular Formula: C19H18Cl2F6N2O2
• Molecular Weight: 491.26 g/mol
• Exact Mass: 490.06
• IUPAC Name: 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol
• SMILES: CC(O)(c1cc(Cc2cc(Cl)c(N)c(C(C)(O)C(F)(F)F)c2)cc(Cl)c1N)C(F)(F)F
• InChI: InChI=1S/C19H18Cl2F6N2O2/c1-16(30,18(22,23)24)10-4-8(6-12(20)14(10)28)3-9-5-11(15(29)13(21)7-9)17(2,31)19(25,26)27/h4-7,30-31H,3,28-29H2,1-2H3
• InChIKey: DAXSUCVUQHLOAM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 92.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.26
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol (CID 90180691) is 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1cc(Cc2cc(Cl)c(N)c(C(C)(O)C(F)(F)F)c2)cc(Cl)c1N)C(F)(F)F.

What is the InChIKey of 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is DAXSUCVUQHLOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F6N2O2/c1-16(30,18(22,23)24)10-4-8(6-12(20)14(10)28)3-9-5-11(15(29)13(21)7-9)17(2,31)19(25,26)27/h4-7,30-31H,3,28-29H2,1-2H3.

What are the key properties of 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol?

2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 491.26 g/mol, XLogP of 5.29, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 90180691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).