3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile

C13H9F3N4O — CID 150120658

IUPAC3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(C#N)ccc1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H9F3N4O/c1-21-10-6-8(7-17)2-3-9(10)19-12-18-5-4-11(20-12)13(14,15)16/h2-6H,1H3,(H,18,19,20)
InChIKeyDZEMOFXACCGEGR-UHFFFAOYSA-N
MW294.24 g/mol
LogP3.12
Rot. Bonds3

About 3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile

3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 150120658) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is 3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID150120658
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(C#N)ccc1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H9F3N4O/c1-21-10-6-8(7-17)2-3-9(10)19-12-18-5-4-11(20-12)13(14,15)16/h2-6H,1H3,(H,18,19,20)
InChIKeyDZEMOFXACCGEGR-UHFFFAOYSA-N
XLogP3.12
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxybenzonitrile
CID 114400407
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile
CID 167314164
4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile
CID 47281617
N-(4-tert-butyl-2-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 138636966
4-[(2-amino-3-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847940
N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 133340861
2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile
CID 36569830
4-[(6-fluoro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104849775
4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 104850224
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile (CID 150120658) is 3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile is COc1cc(C#N)ccc1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is DZEMOFXACCGEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c1-21-10-6-8(7-17)2-3-9(10)19-12-18-5-4-11(20-12)13(14,15)16/h2-6H,1H3,(H,18,19,20).
What are the key properties of 3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile?
3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 294.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 150120658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).