N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline

C21H28F2N2S — CID 134311059

IUPACN-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline
SMILESCCSc1ccc(NC2CCC(F)(F)CC2)c(C2=CC(NC)C(C)=C2)c1
InChIInChI=1S/C21H28F2N2S/c1-4-26-17-5-6-19(25-16-7-9-21(22,23)10-8-16)18(13-17)15-11-14(2)20(12-15)24-3/h5-6,11-13,16,20,24-25H,4,7-10H2,1-3H3
InChIKeyFMNFSGVSLIEUMQ-UHFFFAOYSA-N
MW378.53 g/mol
LogP5.72
Rot. Bonds6

About N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline

N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline (PubChem CID 134311059) has the molecular formula C21H28F2N2S and a molecular weight of 378.53 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline
PubChem CID134311059
Molecular FormulaC21H28F2N2S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC NameN-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline
SMILESCCSc1ccc(NC2CCC(F)(F)CC2)c(C2=CC(NC)C(C)=C2)c1
InChIInChI=1S/C21H28F2N2S/c1-4-26-17-5-6-19(25-16-7-9-21(22,23)10-8-16)18(13-17)15-11-14(2)20(12-15)24-3/h5-6,11-13,16,20,24-25H,4,7-10H2,1-3H3
InChIKeyFMNFSGVSLIEUMQ-UHFFFAOYSA-N
XLogP5.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline?
The IUPAC name of N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline (CID 134311059) is N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline is CCSc1ccc(NC2CCC(F)(F)CC2)c(C2=CC(NC)C(C)=C2)c1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline?
The InChIKey is FMNFSGVSLIEUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2S/c1-4-26-17-5-6-19(25-16-7-9-21(22,23)10-8-16)18(13-17)15-11-14(2)20(12-15)24-3/h5-6,11-13,16,20,24-25H,4,7-10H2,1-3H3.
What are the key properties of N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline?
N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline has a molecular weight of 378.53 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline is sourced from PubChem (CID 134311059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).