1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine

C16H22F3N3 — CID 148559814

IUPAC1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine
SMILESC=C/C=N/C1=C(N2CC(N)CC(C(F)(F)F)C2)C=CCC1C
InChIInChI=1S/C16H22F3N3/c1-3-7-21-15-11(2)5-4-6-14(15)22-9-12(16(17,18)19)8-13(20)10-22/h3-4,6-7,11-13H,1,5,8-10,20H2,2H3/b21-7+
InChIKeyMUTYILRPSWYRIW-QPSGOUHRSA-N
MW313.37 g/mol
LogP3.26
Rot. Bonds3

About 1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine

1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine (PubChem CID 148559814) has the molecular formula C16H22F3N3 and a molecular weight of 313.37 g/mol. Its IUPAC name is 1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine.

Molecular Properties

Compound Name1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine
PubChem CID148559814
Molecular FormulaC16H22F3N3
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC Name1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine
SMILESC=C/C=N/C1=C(N2CC(N)CC(C(F)(F)F)C2)C=CCC1C
InChIInChI=1S/C16H22F3N3/c1-3-7-21-15-11(2)5-4-6-14(15)22-9-12(16(17,18)19)8-13(20)10-22/h3-4,6-7,11-13H,1,5,8-10,20H2,2H3/b21-7+
InChIKeyMUTYILRPSWYRIW-QPSGOUHRSA-N
XLogP3.26
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine?
The IUPAC name of 1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine (CID 148559814) is 1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine.
What is the SMILES notation for 1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine?
The canonical SMILES for 1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine is C=C/C=N/C1=C(N2CC(N)CC(C(F)(F)F)C2)C=CCC1C.
What is the InChIKey of 1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine?
The InChIKey is MUTYILRPSWYRIW-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H22F3N3/c1-3-7-21-15-11(2)5-4-6-14(15)22-9-12(16(17,18)19)8-13(20)10-22/h3-4,6-7,11-13H,1,5,8-10,20H2,2H3/b21-7+.
What are the key properties of 1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine?
1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine has a molecular weight of 313.37 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(prop-2-enylideneamino)cyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)piperidin-3-amine is sourced from PubChem (CID 148559814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).