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

C25H32F6N2O2 — CID 90180686

IUPAC2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCCCc1cc(Cc2cc(CCC)c(N)c(C(C)(O)C(F)(F)F)c2)cc(C(C)(O)C(F)(F)F)c1N
InChIInChI=1S/C25H32F6N2O2/c1-5-7-16-10-14(12-18(20(16)32)22(3,34)24(26,27)28)9-15-11-17(8-6-2)21(33)19(13-15)23(4,35)25(29,30)31/h10-13,34-35H,5-9,32-33H2,1-4H3
InChIKeyKAFTZAXCLXQWHN-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.89
Rot. Bonds8

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

2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 90180686) has the molecular formula C25H32F6N2O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID90180686
Molecular FormulaC25H32F6N2O2
Molecular Weight506.53 g/mol
Exact Mass506.24
IUPAC Name2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCCCc1cc(Cc2cc(CCC)c(N)c(C(C)(O)C(F)(F)F)c2)cc(C(C)(O)C(F)(F)F)c1N
InChIInChI=1S/C25H32F6N2O2/c1-5-7-16-10-14(12-18(20(16)32)22(3,34)24(26,27)28)9-15-11-17(8-6-2)21(33)19(13-15)23(4,35)25(29,30)31/h10-13,34-35H,5-9,32-33H2,1-4H3
InChIKeyKAFTZAXCLXQWHN-UHFFFAOYSA-N
XLogP5.89
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol (CID 90180686) is 2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol is CCCc1cc(Cc2cc(CCC)c(N)c(C(C)(O)C(F)(F)F)c2)cc(C(C)(O)C(F)(F)F)c1N.
What is the InChIKey of 2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KAFTZAXCLXQWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F6N2O2/c1-5-7-16-10-14(12-18(20(16)32)22(3,34)24(26,27)28)9-15-11-17(8-6-2)21(33)19(13-15)23(4,35)25(29,30)31/h10-13,34-35H,5-9,32-33H2,1-4H3.
What are the key properties of 2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol?
2-[2-amino-5-[[4-amino-3-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 506.53 g/mol, XLogP of 5.89, 8 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-propyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-propylphenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 90180686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).