4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

C11H9ClF4N4 — CID 154502484

IUPAC4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(c2ccc(F)c(Cl)c2)C(C(F)(F)F)=CN1
InChIInChI=1S/C11H9ClF4N4/c12-6-3-5(1-2-7(6)13)10(18)8(11(14,15)16)4-19-9(17)20-10/h1-4H,18H2,(H3,17,19,20)
InChIKeyNWBLSMLMALRUEI-UHFFFAOYSA-N
MW308.67 g/mol
LogP1.95
Rot. Bonds1

About 4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (PubChem CID 154502484) has the molecular formula C11H9ClF4N4 and a molecular weight of 308.67 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
PubChem CID154502484
Molecular FormulaC11H9ClF4N4
Molecular Weight308.67 g/mol
Exact Mass308.05
IUPAC Name4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(c2ccc(F)c(Cl)c2)C(C(F)(F)F)=CN1
InChIInChI=1S/C11H9ClF4N4/c12-6-3-5(1-2-7(6)13)10(18)8(11(14,15)16)4-19-9(17)20-10/h1-4H,18H2,(H3,17,19,20)
InChIKeyNWBLSMLMALRUEI-UHFFFAOYSA-N
XLogP1.95
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.67
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidine-2,5-diamine
CID 66720122
1-[(3-Chloro-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 66765029
4-(2-chloro-4-fluorophenyl)-2-methyl-1H-pyrimidine-4,5-diamine
CID 69003724
4-(3-Chloro-4-fluorophenyl)-6-chloropyrimidin-4-ylamine
CID 86638089
2-[2-(3-Chloro-4-fluorophenyl)ethyl]-1-(diaminomethylidene)guanidine
CID 118466356
6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine
CID 118567972
4-(2,3-dichlorophenyl)-6-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-2,6-diamine
CID 118568059
2-(3-chloro-2-fluorophenyl)-1H-pyrimidine-2,4-diamine
CID 136395210
2-(3-chloro-4-fluorophenyl)-1H-pyrimidine-2,4-diamine
CID 136395234
2-(5-chloro-2-fluorophenyl)-1H-pyrimidine-2,4-diamine
CID 136395249
N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
CID 141432523
N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
CID 145179780

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (CID 154502484) is 4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is NC1=NC(N)(c2ccc(F)c(Cl)c2)C(C(F)(F)F)=CN1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is NWBLSMLMALRUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4N4/c12-6-3-5(1-2-7(6)13)10(18)8(11(14,15)16)4-19-9(17)20-10/h1-4H,18H2,(H3,17,19,20).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 308.67 g/mol, XLogP of 1.95, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 154502484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).