(E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one

C16H18Cl2F3N2O+ — CID 7021192

IUPAC(E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C=C/N1CCC[NH+](Cc2ccc(Cl)cc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C16H17Cl2F3N2O/c17-13-3-2-12(14(18)10-13)11-23-6-1-5-22(8-9-23)7-4-15(24)16(19,20)21/h2-4,7,10H,1,5-6,8-9,11H2/p+1/b7-4+
InChIKeySFQZDDIGGMFERI-QPJJXVBHSA-O
MW382.23 g/mol
LogP2.73
Rot. Bonds4

About (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one

(E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 7021192) has the molecular formula C16H18Cl2F3N2O+ and a molecular weight of 382.23 g/mol. Its IUPAC name is (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one
PubChem CID7021192
Molecular FormulaC16H18Cl2F3N2O+
Molecular Weight382.23 g/mol
Exact Mass381.07
IUPAC Name(E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C=C/N1CCC[NH+](Cc2ccc(Cl)cc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C16H17Cl2F3N2O/c17-13-3-2-12(14(18)10-13)11-23-6-1-5-22(8-9-23)7-4-15(24)16(19,20)21/h2-4,7,10H,1,5-6,8-9,11H2/p+1/b7-4+
InChIKeySFQZDDIGGMFERI-QPJJXVBHSA-O
XLogP2.73
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one
CID 6166824
4-[4-[(2,4-Dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one
CID 2779420
4-[4-[(2,6-Dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one
CID 4623050
4-[4-(2,4-Dichlorobenzyl)-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one
CID 5709088
(E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one bromide
CID 16238560
4-[4-[(2,6-Dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one bromide
CID 72033355
N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide
CID 75382245
(Z)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one
CID 92908910
2-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one
CID 118808068
2-(2,4-dichlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one
CID 118813726
2-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one
CID 118844674

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one (CID 7021192) is (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one is O=C(/C=C/N1CCC[NH+](Cc2ccc(Cl)cc2Cl)CC1)C(F)(F)F.
What is the InChIKey of (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is SFQZDDIGGMFERI-QPJJXVBHSA-O. The full InChI is InChI=1S/C16H17Cl2F3N2O/c17-13-3-2-12(14(18)10-13)11-23-6-1-5-22(8-9-23)7-4-15(24)16(19,20)21/h2-4,7,10H,1,5-6,8-9,11H2/p+1/b7-4+.
What are the key properties of (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one?
(E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 382.23 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 7021192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).