(1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine

C22H27F2NS — CID 142980658

IUPAC(1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine
SMILESCN/C=C\C=C/CCC(SC1=CC=C(C)CC1)C1=CCC(F)=CC=C1F
InChIInChI=1S/C22H27F2NS/c1-17-8-12-19(13-9-17)26-22(7-5-3-4-6-16-25-2)20-14-10-18(23)11-15-21(20)24/h3-4,6,8,11-12,14-16,22,25H,5,7,9-10,13H2,1-2H3/b4-3-,16-6-
InChIKeyUXHMJNUABSOCJX-STBLCCBKSA-N
MW375.53 g/mol
LogP6.82
Rot. Bonds8

About (1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine

(1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine (PubChem CID 142980658) has the molecular formula C22H27F2NS and a molecular weight of 375.53 g/mol. Its IUPAC name is (1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine
PubChem CID142980658
Molecular FormulaC22H27F2NS
Molecular Weight375.53 g/mol
Exact Mass375.18
IUPAC Name(1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine
SMILESCN/C=C\C=C/CCC(SC1=CC=C(C)CC1)C1=CCC(F)=CC=C1F
InChIInChI=1S/C22H27F2NS/c1-17-8-12-19(13-9-17)26-22(7-5-3-4-6-16-25-2)20-14-10-18(23)11-15-21(20)24/h3-4,6,8,11-12,14-16,22,25H,5,7,9-10,13H2,1-2H3/b4-3-,16-6-
InChIKeyUXHMJNUABSOCJX-STBLCCBKSA-N
XLogP6.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine?
The IUPAC name of (1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine (CID 142980658) is (1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine is CN/C=C\C=C/CCC(SC1=CC=C(C)CC1)C1=CCC(F)=CC=C1F.
What is the InChIKey of (1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine?
The InChIKey is UXHMJNUABSOCJX-STBLCCBKSA-N. The full InChI is InChI=1S/C22H27F2NS/c1-17-8-12-19(13-9-17)26-22(7-5-3-4-6-16-25-2)20-14-10-18(23)11-15-21(20)24/h3-4,6,8,11-12,14-16,22,25H,5,7,9-10,13H2,1-2H3/b4-3-,16-6-.
What are the key properties of (1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine?
(1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine has a molecular weight of 375.53 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-7-(4,7-difluorocyclohepta-1,4,6-trien-1-yl)-N-methyl-7-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylhepta-1,3-dien-1-amine is sourced from PubChem (CID 142980658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).