1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide

C14H18F3NOS — CID 143115978

IUPAC1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide
SMILESC=CC=CC(/C=C(\C)C(=C)/C=C\C)NS(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NOS/c1-5-7-9-13(18-20(19)14(15,16)17)10-12(4)11(3)8-6-2/h5-10,13,18H,1,3H2,2,4H3/b8-6-,9-7?,12-10+
InChIKeyRAHAJTZPOSIFDK-UZGIISGCSA-N
MW305.37 g/mol
LogP3.95
Rot. Bonds7

About 1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide

1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide (PubChem CID 143115978) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide
PubChem CID143115978
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide
SMILESC=CC=CC(/C=C(\C)C(=C)/C=C\C)NS(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NOS/c1-5-7-9-13(18-20(19)14(15,16)17)10-12(4)11(3)8-6-2/h5-10,13,18H,1,3H2,2,4H3/b8-6-,9-7?,12-10+
InChIKeyRAHAJTZPOSIFDK-UZGIISGCSA-N
XLogP3.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide
CID 123347096
4-methyl-N-(1,1,1-trifluoropropan-2-yl)hepta-1,3,5-triene-3-sulfonamide
CID 123537012
(2R,3E)-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-amine
CID 124095422
ethane;(4E)-4-ethenyl-1,1,1-trifluoro-6-methylhepta-4,6-dien-3-amine
CID 142547622
(3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide
CID 143346340
(3Z)-4-(1,1-difluoroethyl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane
CID 143346403
N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-3,3,3-trifluoropropan-1-amine
CID 155004047
N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine
CID 155004399
(3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine
CID 155442202
(3Z)-4-(1,1-difluoroethyl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine
CID 143346404
2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide
CID 88905441
(Z)-1,1-difluoro-3-(1-fluoroethenyl)pent-3-en-2-amine;ethene
CID 170619250

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide?
The IUPAC name of 1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide (CID 143115978) is 1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide is C=CC=CC(/C=C(\C)C(=C)/C=C\C)NS(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide?
The InChIKey is RAHAJTZPOSIFDK-UZGIISGCSA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-5-7-9-13(18-20(19)14(15,16)17)10-12(4)11(3)8-6-2/h5-10,13,18H,1,3H2,2,4H3/b8-6-,9-7?,12-10+.
What are the key properties of 1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide?
1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide has a molecular weight of 305.37 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide is sourced from PubChem (CID 143115978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).