1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine

C21H24Cl2F2N2 — CID 118250122

IUPAC1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine
SMILESCNC1(c2ccc(Cl)c(Cl)c2)CCCCC1NCCc1ccc(F)c(F)c1
InChIInChI=1S/C21H24Cl2F2N2/c1-26-21(15-6-7-16(22)17(23)13-15)10-3-2-4-20(21)27-11-9-14-5-8-18(24)19(25)12-14/h5-8,12-13,20,26-27H,2-4,9-11H2,1H3
InChIKeyBBHWODHUHADMLM-UHFFFAOYSA-N
MW413.34 g/mol
LogP5.46
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine

1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine (PubChem CID 118250122) has the molecular formula C21H24Cl2F2N2 and a molecular weight of 413.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine
PubChem CID118250122
Molecular FormulaC21H24Cl2F2N2
Molecular Weight413.34 g/mol
Exact Mass412.13
IUPAC Name1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine
SMILESCNC1(c2ccc(Cl)c(Cl)c2)CCCCC1NCCc1ccc(F)c(F)c1
InChIInChI=1S/C21H24Cl2F2N2/c1-26-21(15-6-7-16(22)17(23)13-15)10-3-2-4-20(21)27-11-9-14-5-8-18(24)19(25)12-14/h5-8,12-13,20,26-27H,2-4,9-11H2,1H3
InChIKeyBBHWODHUHADMLM-UHFFFAOYSA-N
XLogP5.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.34
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine (CID 118250122) is 1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine is CNC1(c2ccc(Cl)c(Cl)c2)CCCCC1NCCc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine?
The InChIKey is BBHWODHUHADMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2F2N2/c1-26-21(15-6-7-16(22)17(23)13-15)10-3-2-4-20(21)27-11-9-14-5-8-18(24)19(25)12-14/h5-8,12-13,20,26-27H,2-4,9-11H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine?
1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine has a molecular weight of 413.34 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine is sourced from PubChem (CID 118250122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).