N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine

C17H18F5N3 — CID 146270622

IUPACN-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine
SMILESC=C(NC1CCC1)C(F)(F)C1=CCC(C2=NCC(C(F)(F)F)=N2)C=C1
InChIInChI=1S/C17H18F5N3/c1-10(24-13-3-2-4-13)16(18,19)12-7-5-11(6-8-12)15-23-9-14(25-15)17(20,21)22/h5,7-8,11,13,24H,1-4,6,9H2
InChIKeyVLZLUARROOXQST-UHFFFAOYSA-N
MW359.34 g/mol
LogP4.20
Rot. Bonds5

About N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine

N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine (PubChem CID 146270622) has the molecular formula C17H18F5N3 and a molecular weight of 359.34 g/mol. Its IUPAC name is N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine.

Molecular Properties

Compound NameN-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine
PubChem CID146270622
Molecular FormulaC17H18F5N3
Molecular Weight359.34 g/mol
Exact Mass359.14
IUPAC NameN-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine
SMILESC=C(NC1CCC1)C(F)(F)C1=CCC(C2=NCC(C(F)(F)F)=N2)C=C1
InChIInChI=1S/C17H18F5N3/c1-10(24-13-3-2-4-13)16(18,19)12-7-5-11(6-8-12)15-23-9-14(25-15)17(20,21)22/h5,7-8,11,13,24H,1-4,6,9H2
InChIKeyVLZLUARROOXQST-UHFFFAOYSA-N
XLogP4.20
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine with MolForge

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Related Compounds

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
N-[[4-[6-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]methyl]prop-1-en-2-amine
CID 156543760

Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine?
The IUPAC name of 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) is N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine.
What is the SMILES notation for N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine?
The canonical SMILES for N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine is C=C(NC1CCC1)C(F)(F)C1=CCC(C2=NCC(C(F)(F)F)=N2)C=C1.
What is the InChIKey of N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine?
The InChIKey is VLZLUARROOXQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N3/c1-10(24-13-3-2-4-13)16(18,19)12-7-5-11(6-8-12)15-23-9-14(25-15)17(20,21)22/h5,7-8,11,13,24H,1-4,6,9H2.
What are the key properties of N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine?
N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine has a molecular weight of 359.34 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-en-2-yl]cyclobutanamine is sourced from PubChem (CID 146270622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).