3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate

C16H17ClF3N3O2P- — CID 154433575

IUPAC3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate
SMILESCCP(=O)([O-])CCCc1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1
InChIInChI=1S/C16H18ClF3N3O2P/c1-2-26(24,25)9-3-4-11-5-7-12(8-6-11)22-15-21-10-13(14(17)23-15)16(18,19)20/h5-8,10H,2-4,9H2,1H3,(H,24,25)(H,21,22,23)/p-1
InChIKeyOSHMINZHQRJNIJ-UHFFFAOYSA-M
MW406.75 g/mol
LogP4.48
Rot. Bonds7

About 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate

3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate (PubChem CID 154433575) has the molecular formula C16H17ClF3N3O2P- and a molecular weight of 406.75 g/mol. Its IUPAC name is 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate.

Molecular Properties

Compound Name3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate
PubChem CID154433575
Molecular FormulaC16H17ClF3N3O2P-
Molecular Weight406.75 g/mol
Exact Mass406.07
IUPAC Name3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate
SMILESCCP(=O)([O-])CCCc1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1
InChIInChI=1S/C16H18ClF3N3O2P/c1-2-26(24,25)9-3-4-11-5-7-12(8-6-11)22-15-21-10-13(14(17)23-15)16(18,19)20/h5-8,10H,2-4,9H2,1H3,(H,24,25)(H,21,22,23)/p-1
InChIKeyOSHMINZHQRJNIJ-UHFFFAOYSA-M
XLogP4.48
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-N-(4-ethylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768835
US10647686, Example (11)
CID 134511920
US10647686, Example (4)
CID 134511932
US10647686, Example (12)
CID 134511939
N-[4-(Trifluoromethyl)phenyl]pyrimidine-2-amine
CID 3726914
Vaf347
CID 10172275
4-chloro-N-[4-(trifluoromethyl)phenyl]-5-trimethylsilylpyrimidin-2-amine
CID 134959686
5-methyl-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 117081858
5-methyl-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 117090526
(4-Chloro-5-trifluoromethyl-pyrimidin-2-yl)-p-tolyl-amine
CID 11243177
N-[4-(Trifluoromethyl)phenyl]-5-ethylpyrimidine-2-amine
CID 11543542
1-[1-[4-[Chloro(difluoro)methyl]pyrimidin-5-yl]-2-methylpropyl]-1-methyl-3-(4-methylphenyl)urea
CID 17829084

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate?
The IUPAC name of 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate (CID 154433575) is 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate.
What is the SMILES notation for 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate?
The canonical SMILES for 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate is CCP(=O)([O-])CCCc1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.
What is the InChIKey of 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate?
The InChIKey is OSHMINZHQRJNIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18ClF3N3O2P/c1-2-26(24,25)9-3-4-11-5-7-12(8-6-11)22-15-21-10-13(14(17)23-15)16(18,19)20/h5-8,10H,2-4,9H2,1H3,(H,24,25)(H,21,22,23)/p-1.
What are the key properties of 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate?
3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate has a molecular weight of 406.75 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate is sourced from PubChem (CID 154433575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).