2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine

C12H7Cl2F4N3 — CID 114562561

IUPAC2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFc1ccc(CNc2cc(C(F)(F)F)nc(Cl)n2)cc1Cl
InChIInChI=1S/C12H7Cl2F4N3/c13-7-3-6(1-2-8(7)15)5-19-10-4-9(12(16,17)18)20-11(14)21-10/h1-4H,5H2,(H,19,20,21)
InChIKeyLEDCXZFAKGKRGJ-UHFFFAOYSA-N
MW340.11 g/mol
LogP4.55
Rot. Bonds3

About 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine

2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 114562561) has the molecular formula C12H7Cl2F4N3 and a molecular weight of 340.11 g/mol. Its IUPAC name is 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID114562561
Molecular FormulaC12H7Cl2F4N3
Molecular Weight340.11 g/mol
Exact Mass339.00
IUPAC Name2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFc1ccc(CNc2cc(C(F)(F)F)nc(Cl)n2)cc1Cl
InChIInChI=1S/C12H7Cl2F4N3/c13-7-3-6(1-2-8(7)15)5-19-10-4-9(12(16,17)18)20-11(14)21-10/h1-4H,5H2,(H,19,20,21)
InChIKeyLEDCXZFAKGKRGJ-UHFFFAOYSA-N
XLogP4.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.11
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(2,5-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562635
[3-[[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanol
CID 106197136
2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562584
4-N-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564540
2-chloro-N-(2H-tetrazol-5-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114156673
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine
CID 106193620
2-chloro-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 82460854
6-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,6-diamine
CID 80647965
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine
CID 62533114
N-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 62537645
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-2-propylpyrimidin-4-amine
CID 80939443
4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine
CID 80934899

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 114562561) is 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine is Fc1ccc(CNc2cc(C(F)(F)F)nc(Cl)n2)cc1Cl.
What is the InChIKey of 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is LEDCXZFAKGKRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F4N3/c13-7-3-6(1-2-8(7)15)5-19-10-4-9(12(16,17)18)20-11(14)21-10/h1-4H,5H2,(H,19,20,21).
What are the key properties of 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 340.11 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 114562561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).