1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol

C19H15F5N4O — CID 123571391

IUPAC1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol
SMILESNc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(O)C(F)F)cc2)c1
InChIInChI=1S/C19H15F5N4O/c20-17(21)16(29)11-3-1-10(2-4-11)12-7-13(25)9-14(8-12)27-18-26-6-5-15(28-18)19(22,23)24/h1-9,16-17,29H,25H2,(H,26,27,28)
InChIKeyICMDRGYIWAWMKN-UHFFFAOYSA-N
MW410.35 g/mol
LogP4.79
Rot. Bonds5

About 1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol

1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol (PubChem CID 123571391) has the molecular formula C19H15F5N4O and a molecular weight of 410.35 g/mol. Its IUPAC name is 1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol.

Molecular Properties

Compound Name1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol
PubChem CID123571391
Molecular FormulaC19H15F5N4O
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC Name1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol
SMILESNc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(O)C(F)F)cc2)c1
InChIInChI=1S/C19H15F5N4O/c20-17(21)16(29)11-3-1-10(2-4-11)12-7-13(25)9-14(8-12)27-18-26-6-5-15(28-18)19(22,23)24/h1-9,16-17,29H,25H2,(H,26,27,28)
InChIKeyICMDRGYIWAWMKN-UHFFFAOYSA-N
XLogP4.79
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol?
The IUPAC name of 1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol (CID 123571391) is 1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol.
What is the SMILES notation for 1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol?
The canonical SMILES for 1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol is Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(O)C(F)F)cc2)c1.
What is the InChIKey of 1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol?
The InChIKey is ICMDRGYIWAWMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N4O/c20-17(21)16(29)11-3-1-10(2-4-11)12-7-13(25)9-14(8-12)27-18-26-6-5-15(28-18)19(22,23)24/h1-9,16-17,29H,25H2,(H,26,27,28).
What are the key properties of 1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol?
1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol has a molecular weight of 410.35 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol is sourced from PubChem (CID 123571391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).