2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol

C11H12ClF3N4O — CID 170722483

IUPAC2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol
SMILESC=N/C(=C\N(CCO)Cc1ncc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C11H12ClF3N4O/c1-16-9(11(13,14)15)6-19(2-3-20)7-10-17-4-8(12)5-18-10/h4-6,20H,1-3,7H2/b9-6-
InChIKeyRCCMHQHQMQCZSY-TWGQIWQCSA-N
MW308.69 g/mol
LogP2.03
Rot. Bonds6

About 2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol

2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol (PubChem CID 170722483) has the molecular formula C11H12ClF3N4O and a molecular weight of 308.69 g/mol. Its IUPAC name is 2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol.

Molecular Properties

Compound Name2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol
PubChem CID170722483
Molecular FormulaC11H12ClF3N4O
Molecular Weight308.69 g/mol
Exact Mass308.07
IUPAC Name2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol
SMILESC=N/C(=C\N(CCO)Cc1ncc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C11H12ClF3N4O/c1-16-9(11(13,14)15)6-19(2-3-20)7-10-17-4-8(12)5-18-10/h4-6,20H,1-3,7H2/b9-6-
InChIKeyRCCMHQHQMQCZSY-TWGQIWQCSA-N
XLogP2.03
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol?
The IUPAC name of 2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol (CID 170722483) is 2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol.
What is the SMILES notation for 2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol?
The canonical SMILES for 2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol is C=N/C(=C\N(CCO)Cc1ncc(Cl)cn1)C(F)(F)F.
What is the InChIKey of 2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol?
The InChIKey is RCCMHQHQMQCZSY-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H12ClF3N4O/c1-16-9(11(13,14)15)6-19(2-3-20)7-10-17-4-8(12)5-18-10/h4-6,20H,1-3,7H2/b9-6-.
What are the key properties of 2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol?
2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol has a molecular weight of 308.69 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyrimidin-2-yl)methyl-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]amino]ethanol is sourced from PubChem (CID 170722483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).