N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine

C17H27F3N2O — CID 59125455

IUPACN-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine
SMILESC=C(C)/C(=C\C(=C\C)C(OC)C(F)(F)F)CNC1CCCNC1
InChIInChI=1S/C17H27F3N2O/c1-5-13(16(23-4)17(18,19)20)9-14(12(2)3)10-22-15-7-6-8-21-11-15/h5,9,15-16,21-22H,2,6-8,10-11H2,1,3-4H3/b13-5-,14-9-
InChIKeyIZMXCSBPQFULRW-NALVCRPMSA-N
MW332.41 g/mol
LogP3.35
Rot. Bonds7

About N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine

N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine (PubChem CID 59125455) has the molecular formula C17H27F3N2O and a molecular weight of 332.41 g/mol. Its IUPAC name is N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine.

Molecular Properties

Compound NameN-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine
PubChem CID59125455
Molecular FormulaC17H27F3N2O
Molecular Weight332.41 g/mol
Exact Mass332.21
IUPAC NameN-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine
SMILESC=C(C)/C(=C\C(=C\C)C(OC)C(F)(F)F)CNC1CCCNC1
InChIInChI=1S/C17H27F3N2O/c1-5-13(16(23-4)17(18,19)20)9-14(12(2)3)10-22-15-7-6-8-21-11-15/h5,9,15-16,21-22H,2,6-8,10-11H2,1,3-4H3/b13-5-,14-9-
InChIKeyIZMXCSBPQFULRW-NALVCRPMSA-N
XLogP3.35
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]piperazine
CID 71085155
4-[5-Methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypiperidine
CID 162578474
2-[(4-Methoxycyclohexa-1,5-dien-1-yl)methyl]-1-methylpiperazine
CID 68355047
3-ethylidene-6-methoxy-N-methyl-2-piperidin-1-ylhept-4-en-1-amine
CID 123983293

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine?
The IUPAC name of N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine (CID 59125455) is N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine.
What is the SMILES notation for N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine?
The canonical SMILES for N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine is C=C(C)/C(=C\C(=C\C)C(OC)C(F)(F)F)CNC1CCCNC1.
What is the InChIKey of N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine?
The InChIKey is IZMXCSBPQFULRW-NALVCRPMSA-N. The full InChI is InChI=1S/C17H27F3N2O/c1-5-13(16(23-4)17(18,19)20)9-14(12(2)3)10-22-15-7-6-8-21-11-15/h5,9,15-16,21-22H,2,6-8,10-11H2,1,3-4H3/b13-5-,14-9-.
What are the key properties of N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine?
N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine has a molecular weight of 332.41 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-2-prop-1-en-2-yl-4-(2,2,2-trifluoro-1-methoxyethyl)hexa-2,4-dienyl]piperidin-3-amine is sourced from PubChem (CID 59125455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).