N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine

C15H18F3N3 — CID 156543760

IUPACN-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine
SMILESC=C(C)NCC1=CCC(C2=NCCC(C(F)(F)F)=N2)C=C1
InChIInChI=1S/C15H18F3N3/c1-10(2)20-9-11-3-5-12(6-4-11)14-19-8-7-13(21-14)15(16,17)18/h3-5,12,20H,1,6-9H2,2H3
InChIKeyWFPADSQUBCCREN-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.42
Rot. Bonds4

About N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine

N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine (PubChem CID 156543760) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine.

Molecular Properties

Compound NameN-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine
PubChem CID156543760
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC NameN-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine
SMILESC=C(C)NCC1=CCC(C2=NCCC(C(F)(F)F)=N2)C=C1
InChIInChI=1S/C15H18F3N3/c1-10(2)20-9-11-3-5-12(6-4-11)14-19-8-7-13(21-14)15(16,17)18/h3-5,12,20H,1,6-9H2,2H3
InChIKeyWFPADSQUBCCREN-UHFFFAOYSA-N
XLogP3.42
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine with MolForge

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Related Compounds

3-ethyl-5-N-propyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
CID 126755957
N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine
CID 146270622
N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine
CID 146270726
(2E,4E,7Z)-5-[6-[3-(2,2-difluorobutylamino)-2-methylpropyl]imino-5-ethylimino-1,4-dihydropyridin-2-yl]-N-methylcycloocta-2,4,7-trien-1-amine
CID 173719802
3-ethyl-5-N-propan-2-yl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
CID 162591668

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine?
The IUPAC name of N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine (CID 156543760) is N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine.
What is the SMILES notation for N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine?
The canonical SMILES for N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine is C=C(C)NCC1=CCC(C2=NCCC(C(F)(F)F)=N2)C=C1.
What is the InChIKey of N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine?
The InChIKey is WFPADSQUBCCREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-10(2)20-9-11-3-5-12(6-4-11)14-19-8-7-13(21-14)15(16,17)18/h3-5,12,20H,1,6-9H2,2H3.
What are the key properties of N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine?
N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine has a molecular weight of 297.32 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine is sourced from PubChem (CID 156543760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).