4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C11H8ClF3N4 — CID 116701008

IUPAC4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESNc1cc(Nc2cc(Cl)cc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C11H8ClF3N4/c12-7-1-6(11(13,14)15)2-8(3-7)19-10-4-9(16)17-5-18-10/h1-5H,(H3,16,17,18,19)
InChIKeyMXTXJQGHCARCOG-UHFFFAOYSA-N
MW288.66 g/mol
LogP3.47
Rot. Bonds2

About 4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 116701008) has the molecular formula C11H8ClF3N4 and a molecular weight of 288.66 g/mol. Its IUPAC name is 4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID116701008
Molecular FormulaC11H8ClF3N4
Molecular Weight288.66 g/mol
Exact Mass288.04
IUPAC Name4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESNc1cc(Nc2cc(Cl)cc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C11H8ClF3N4/c12-7-1-6(11(13,14)15)2-8(3-7)19-10-4-9(16)17-5-18-10/h1-5H,(H3,16,17,18,19)
InChIKeyMXTXJQGHCARCOG-UHFFFAOYSA-N
XLogP3.47
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-N-[3-chloro-5-(trifluoromethyl)phenyl]pyridine-2,6-diamine
CID 116700995
6-N-(3-chloro-5-fluorophenyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 107371102
4,5-dichloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 116698705
2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidin-4-amine
CID 116700654
3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 116698695
4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine
CID 116701005
4-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine;hydrochloride
CID 175234065
4-N-(3,5-dichlorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80768521
N-(3-chloro-5-fluorophenyl)-6-hydrazinyl-4-(trifluoromethyl)pyridin-2-amine
CID 107371209
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976
4-N-phenylpyrimidine-4,6-diamine
CID 3031502
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 116701008) is 4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is Nc1cc(Nc2cc(Cl)cc(C(F)(F)F)c2)ncn1.
What is the InChIKey of 4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is MXTXJQGHCARCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4/c12-7-1-6(11(13,14)15)2-8(3-7)19-10-4-9(16)17-5-18-10/h1-5H,(H3,16,17,18,19).
What are the key properties of 4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 288.66 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 116701008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).