1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine

C20H15ClF6N4 — CID 87214645

IUPAC1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNCC(N)(c1ccc(C(F)(F)F)cc1)c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1
InChIInChI=1S/C20H15ClF6N4/c21-15-7-11(1-6-14(15)20(25,26)27)16-8-17(31-10-30-16)18(29,9-28)12-2-4-13(5-3-12)19(22,23)24/h1-8,10H,9,28-29H2
InChIKeyVBIJTFFINWOVJH-UHFFFAOYSA-N
MW460.81 g/mol
LogP5.00
Rot. Bonds4

About 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine

1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 87214645) has the molecular formula C20H15ClF6N4 and a molecular weight of 460.81 g/mol. Its IUPAC name is 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID87214645
Molecular FormulaC20H15ClF6N4
Molecular Weight460.81 g/mol
Exact Mass460.09
IUPAC Name1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNCC(N)(c1ccc(C(F)(F)F)cc1)c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1
InChIInChI=1S/C20H15ClF6N4/c21-15-7-11(1-6-14(15)20(25,26)27)16-8-17(31-10-30-16)18(29,9-28)12-2-4-13(5-3-12)19(22,23)24/h1-8,10H,9,28-29H2
InChIKeyVBIJTFFINWOVJH-UHFFFAOYSA-N
XLogP5.00
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.81
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 87214645) is 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine is NCC(N)(c1ccc(C(F)(F)F)cc1)c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1.
What is the InChIKey of 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is VBIJTFFINWOVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF6N4/c21-15-7-11(1-6-14(15)20(25,26)27)16-8-17(31-10-30-16)18(29,9-28)12-2-4-13(5-3-12)19(22,23)24/h1-8,10H,9,28-29H2.
What are the key properties of 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 460.81 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 87214645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).