(3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine

C16H20F3N — CID 135269232

IUPAC(3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine
SMILESC=C(CC1=CC=C(C(F)(F)F)CC=C1)/C(=C/C)NCC
InChIInChI=1S/C16H20F3N/c1-4-15(20-5-2)12(3)11-13-7-6-8-14(10-9-13)16(17,18)19/h4,6-7,9-10,20H,3,5,8,11H2,1-2H3/b15-4-
InChIKeyVBLLNMICEINAFX-TVPGTPATSA-N
MW283.34 g/mol
LogP4.82
Rot. Bonds5

About (3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine

(3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine (PubChem CID 135269232) has the molecular formula C16H20F3N and a molecular weight of 283.34 g/mol. Its IUPAC name is (3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine.

Molecular Properties

Compound Name(3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine
PubChem CID135269232
Molecular FormulaC16H20F3N
Molecular Weight283.34 g/mol
Exact Mass283.15
IUPAC Name(3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine
SMILESC=C(CC1=CC=C(C(F)(F)F)CC=C1)/C(=C/C)NCC
InChIInChI=1S/C16H20F3N/c1-4-15(20-5-2)12(3)11-13-7-6-8-14(10-9-13)16(17,18)19/h4,6-7,9-10,20H,3,5,8,11H2,1-2H3/b15-4-
InChIKeyVBLLNMICEINAFX-TVPGTPATSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine?
The IUPAC name of (3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine (CID 135269232) is (3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine.
What is the SMILES notation for (3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine?
The canonical SMILES for (3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine is C=C(CC1=CC=C(C(F)(F)F)CC=C1)/C(=C/C)NCC.
What is the InChIKey of (3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine?
The InChIKey is VBLLNMICEINAFX-TVPGTPATSA-N. The full InChI is InChI=1S/C16H20F3N/c1-4-15(20-5-2)12(3)11-13-7-6-8-14(10-9-13)16(17,18)19/h4,6-7,9-10,20H,3,5,8,11H2,1-2H3/b15-4-.
What are the key properties of (3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine?
(3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine has a molecular weight of 283.34 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine is sourced from PubChem (CID 135269232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).