(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane

C19H28F3N — CID 178040536

IUPAC(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C/C=C1/CCCCCN1C
InChIInChI=1S/C19H28F3N/c1-4-9-16(15-17(10-5-2)19(20,21)22)12-13-18-11-7-6-8-14-23(18)3/h4,9-10,13,15H,5-8,11-12,14H2,1-3H3/b9-4-,16-15+,17-10-,18-13-
InChIKeyPHYPSEKIVWUFJS-FDJOQUATSA-N
MW327.43 g/mol
LogP6.17
Rot. Bonds5

About (2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane

(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane (PubChem CID 178040536) has the molecular formula C19H28F3N and a molecular weight of 327.43 g/mol. Its IUPAC name is (2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane.

Molecular Properties

Compound Name(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane
PubChem CID178040536
Molecular FormulaC19H28F3N
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C/C=C1/CCCCCN1C
InChIInChI=1S/C19H28F3N/c1-4-9-16(15-17(10-5-2)19(20,21)22)12-13-18-11-7-6-8-14-23(18)3/h4,9-10,13,15H,5-8,11-12,14H2,1-3H3/b9-4-,16-15+,17-10-,18-13-
InChIKeyPHYPSEKIVWUFJS-FDJOQUATSA-N
XLogP6.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 56.17
H-Bond Donors ≤ 50
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 (2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane?
The IUPAC name of (2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane (CID 178040536) is (2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane.
What is the SMILES notation for (2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane?
The canonical SMILES for (2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane is C/C=C\C(=C/C(=C/CC)C(F)(F)F)C/C=C1/CCCCCN1C.
What is the InChIKey of (2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane?
The InChIKey is PHYPSEKIVWUFJS-FDJOQUATSA-N. The full InChI is InChI=1S/C19H28F3N/c1-4-9-16(15-17(10-5-2)19(20,21)22)12-13-18-11-7-6-8-14-23(18)3/h4,9-10,13,15H,5-8,11-12,14H2,1-3H3/b9-4-,16-15+,17-10-,18-13-.
What are the key properties of (2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane?
(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane has a molecular weight of 327.43 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]azepane is sourced from PubChem (CID 178040536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).