N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine

C22H22Cl2F3IN2 — CID 162592967

IUPACN-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine
SMILESCN(C)CNCc1ccc(/C=C/C(c2ccc(/C=C/I)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C22H22Cl2F3IN2/c1-30(2)14-29-13-18-5-3-15(11-20(18)23)4-8-19(22(25,26)27)17-7-6-16(9-10-28)21(24)12-17/h3-12,19,29H,13-14H2,1-2H3/b8-4+,10-9+
InChIKeyISSISMQURLHSGS-OOOLMBCVSA-N
MW569.24 g/mol
LogP7.37
Rot. Bonds8

About N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine

N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine (PubChem CID 162592967) has the molecular formula C22H22Cl2F3IN2 and a molecular weight of 569.24 g/mol. Its IUPAC name is N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine
PubChem CID162592967
Molecular FormulaC22H22Cl2F3IN2
Molecular Weight569.24 g/mol
Exact Mass568.02
IUPAC NameN-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine
SMILESCN(C)CNCc1ccc(/C=C/C(c2ccc(/C=C/I)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C22H22Cl2F3IN2/c1-30(2)14-29-13-18-5-3-15(11-20(18)23)4-8-19(22(25,26)27)17-7-6-16(9-10-28)21(24)12-17/h3-12,19,29H,13-14H2,1-2H3/b8-4+,10-9+
InChIKeyISSISMQURLHSGS-OOOLMBCVSA-N
XLogP7.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.24
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one
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[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 86675181
N-[[4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-3,3,3-trifluoropropanamide
CID 134217806
2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 123654221
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404
CID 144677598
CID 144677598
1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
CID 123763560
3-ethyl-1-methyl-1-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
CID 118887256
4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde
CID 134225442
4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one
CID 134222020
5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline
CID 163611037
5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene
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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine?
The IUPAC name of N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine (CID 162592967) is N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine.
What is the SMILES notation for N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine?
The canonical SMILES for N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine is CN(C)CNCc1ccc(/C=C/C(c2ccc(/C=C/I)c(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine?
The InChIKey is ISSISMQURLHSGS-OOOLMBCVSA-N. The full InChI is InChI=1S/C22H22Cl2F3IN2/c1-30(2)14-29-13-18-5-3-15(11-20(18)23)4-8-19(22(25,26)27)17-7-6-16(9-10-28)21(24)12-17/h3-12,19,29H,13-14H2,1-2H3/b8-4+,10-9+.
What are the key properties of N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine?
N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine has a molecular weight of 569.24 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(E)-3-[3-chloro-4-[(E)-2-iodoethenyl]phenyl]-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-N',N'-dimethylmethanediamine is sourced from PubChem (CID 162592967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).