N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine

C14H18F5N3 — CID 164713049

IUPACN-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine
SMILESCCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(F)c1F
InChIInChI=1S/C14H18F5N3/c1-2-22(13-11(15)12(16)20-8-21-13)7-9-3-5-10(6-4-9)14(17,18)19/h8-10H,2-7H2,1H3
InChIKeyLJPHPHHDAINJQK-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.95
Rot. Bonds4

About N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine

N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine (PubChem CID 164713049) has the molecular formula C14H18F5N3 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine
PubChem CID164713049
Molecular FormulaC14H18F5N3
Molecular Weight323.31 g/mol
Exact Mass323.14
IUPAC NameN-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine
SMILESCCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(F)c1F
InChIInChI=1S/C14H18F5N3/c1-2-22(13-11(15)12(16)20-8-21-13)7-9-3-5-10(6-4-9)14(17,18)19/h8-10H,2-7H2,1H3
InChIKeyLJPHPHHDAINJQK-UHFFFAOYSA-N
XLogP3.95
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine?
The IUPAC name of N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine (CID 164713049) is N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine is CCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(F)c1F.
What is the InChIKey of N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine?
The InChIKey is LJPHPHHDAINJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F5N3/c1-2-22(13-11(15)12(16)20-8-21-13)7-9-3-5-10(6-4-9)14(17,18)19/h8-10H,2-7H2,1H3.
What are the key properties of N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine?
N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine has a molecular weight of 323.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,6-difluoro-N-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 164713049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).