2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline

C34H23Cl3F8N8 — CID 157398291

IUPAC2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline
SMILESFc1ccc(Nc2ccnc(Cl)n2)cc1Cl.Fc1ccc(Nc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1Cl.Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11ClF4N4.C10H6Cl2FN3.C7H6F3N/c18-13-9-12(5-6-14(13)19)24-15-7-8-23-16(26-15)25-11-3-1-10(2-4-11)17(20,21)22;11-7-5-6(1-2-8(7)13)15-9-3-4-14-10(12)16-9;8-7(9,10)5-1-3-6(11)4-2-5/h1-9H,(H2,23,24,25,26);1-5H,(H,14,15,16);1-4H,11H2
InChIKeyBMVMPHALMMQSRP-UHFFFAOYSA-N
MW801.96 g/mol
LogP11.73
Rot. Bonds6

About 2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline

2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline (PubChem CID 157398291) has the molecular formula C34H23Cl3F8N8 and a molecular weight of 801.96 g/mol. Its IUPAC name is 2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline
PubChem CID157398291
Molecular FormulaC34H23Cl3F8N8
Molecular Weight801.96 g/mol
Exact Mass800.10
IUPAC Name2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline
SMILESFc1ccc(Nc2ccnc(Cl)n2)cc1Cl.Fc1ccc(Nc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1Cl.Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11ClF4N4.C10H6Cl2FN3.C7H6F3N/c18-13-9-12(5-6-14(13)19)24-15-7-8-23-16(26-15)25-11-3-1-10(2-4-11)17(20,21)22;11-7-5-6(1-2-8(7)13)15-9-3-4-14-10(12)16-9;8-7(9,10)5-1-3-6(11)4-2-5/h1-9H,(H2,23,24,25,26);1-5H,(H,14,15,16);1-4H,11H2
InChIKeyBMVMPHALMMQSRP-UHFFFAOYSA-N
XLogP11.73
TPSA113.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.96
LogP ≤ 511.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2-(4-(2-Aminoethyl)Piperazin-1-Yl)Pyridin-4-Yl)-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine
CID 656967
US9205085, Msx-221
CID 49857488
N-(3-chlorophenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 929366
5-(4-{[(2-Chloropyridin-4-yl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11537683
(1r)-N~2~-[5-Chloro-2-(5-Chloropyridin-2-Yl)-6-Methylpyrimidin-4-Yl]-1-Phenyl-N~1~-(4-Phenylbutyl)ethane-1,2-Diamine
CID 71602590
N~1~-(4-{2-[(3-Chlorophenyl)amino]pyrimidin-4-Yl}pyridin-2-Yl)ethane-1,2-Diamine
CID 21948240
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 118716413
N4-((4-(aminomethyl)cyclohexyl)methyl)-N2-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080665
2-phenyl-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24782895
7-(3-chloropyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24783400
US9205085, Msx-219
CID 49857487
4-(3-chloro-4-fluorophenyl)-5-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrimidin-2-amine
CID 66576708

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline (CID 157398291) is 2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline is Fc1ccc(Nc2ccnc(Cl)n2)cc1Cl.Fc1ccc(Nc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1Cl.Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline?
The InChIKey is BMVMPHALMMQSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N4.C10H6Cl2FN3.C7H6F3N/c18-13-9-12(5-6-14(13)19)24-15-7-8-23-16(26-15)25-11-3-1-10(2-4-11)17(20,21)22;11-7-5-6(1-2-8(7)13)15-9-3-4-14-10(12)16-9;8-7(9,10)5-1-3-6(11)4-2-5/h1-9H,(H2,23,24,25,26);1-5H,(H,14,15,16);1-4H,11H2.
What are the key properties of 2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline?
2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline has a molecular weight of 801.96 g/mol, XLogP of 11.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;4-(trifluoromethyl)aniline is sourced from PubChem (CID 157398291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).