N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

C12H15ClF3N3 — CID 106125511

IUPACN-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NCC2CCCC(Cl)C2)n1
InChIInChI=1S/C12H15ClF3N3/c13-9-3-1-2-8(6-9)7-18-11-17-5-4-10(19-11)12(14,15)16/h4-5,8-9H,1-3,6-7H2,(H,17,18,19)
InChIKeyLBFAFSWHUUJAFF-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.70
Rot. Bonds3

About N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 106125511) has the molecular formula C12H15ClF3N3 and a molecular weight of 293.72 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID106125511
Molecular FormulaC12H15ClF3N3
Molecular Weight293.72 g/mol
Exact Mass293.09
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NCC2CCCC(Cl)C2)n1
InChIInChI=1S/C12H15ClF3N3/c13-9-3-1-2-8(6-9)7-18-11-17-5-4-10(19-11)12(14,15)16/h4-5,8-9H,1-3,6-7H2,(H,17,18,19)
InChIKeyLBFAFSWHUUJAFF-UHFFFAOYSA-N
XLogP3.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 95334464
N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133486766
4-(trifluoromethyl)-N-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]pyrimidin-2-amine
CID 129002408
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133277590
N-[[1-(6-cyclopropylpyridazin-3-yl)azetidin-3-yl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 126917048
N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 79363335
N-[(3-chlorocyclopentyl)methyl]pyrimidin-2-amine
CID 106124303
N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 106845038
N-(2-chlorocyclohexyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 65029086
N-[(3-chlorocyclopentyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 106124330
N-[(2-cyclobutyloxyphenyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133308848
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 63938482

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 106125511) is N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1ccnc(NCC2CCCC(Cl)C2)n1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LBFAFSWHUUJAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3/c13-9-3-1-2-8(6-9)7-18-11-17-5-4-10(19-11)12(14,15)16/h4-5,8-9H,1-3,6-7H2,(H,17,18,19).
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 293.72 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 106125511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).