2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile

C15H10F6N4 — CID 58370567

IUPAC2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile
SMILESCc1cc(C(C#N)c2nc(C(F)(F)F)cc(C(F)(F)F)n2)ccc1N
InChIInChI=1S/C15H10F6N4/c1-7-4-8(2-3-10(7)23)9(6-22)13-24-11(14(16,17)18)5-12(25-13)15(19,20)21/h2-5,9H,23H2,1H3
InChIKeyJDEBVCVYZXRKDT-UHFFFAOYSA-N
MW360.26 g/mol
LogP4.06
Rot. Bonds2

About 2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile

2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile (PubChem CID 58370567) has the molecular formula C15H10F6N4 and a molecular weight of 360.26 g/mol. Its IUPAC name is 2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile
PubChem CID58370567
Molecular FormulaC15H10F6N4
Molecular Weight360.26 g/mol
Exact Mass360.08
IUPAC Name2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile
SMILESCc1cc(C(C#N)c2nc(C(F)(F)F)cc(C(F)(F)F)n2)ccc1N
InChIInChI=1S/C15H10F6N4/c1-7-4-8(2-3-10(7)23)9(6-22)13-24-11(14(16,17)18)5-12(25-13)15(19,20)21/h2-5,9H,23H2,1H3
InChIKeyJDEBVCVYZXRKDT-UHFFFAOYSA-N
XLogP4.06
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 5288016
CID 5288016
CID 46881451
CID 46881451
CID 46882093
CID 46882093
CID 5330917
CID 5330917
CID 5330922
CID 5330922
CID 52952630
CID 52952630
CID 52952631
CID 52952631
CID 52952632
CID 52952632
CID 52952741
CID 52952741
CID 59051206
CID 59051206
CID 164612436
CID 164612436
CID 2766306
CID 2766306

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile (CID 58370567) is 2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile is Cc1cc(C(C#N)c2nc(C(F)(F)F)cc(C(F)(F)F)n2)ccc1N.
What is the InChIKey of 2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile?
The InChIKey is JDEBVCVYZXRKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N4/c1-7-4-8(2-3-10(7)23)9(6-22)13-24-11(14(16,17)18)5-12(25-13)15(19,20)21/h2-5,9H,23H2,1H3.
What are the key properties of 2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile?
2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile has a molecular weight of 360.26 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 58370567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).