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

C16H17Cl2F3N2O — CID 2779420

IUPAC4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(C=CN1CCCN(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
InChIKeySFQZDDIGGMFERI-UHFFFAOYSA-N
MW381.23 g/mol
LogP4.15
Rot. Bonds4

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

4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2779420) has the molecular formula C16H17Cl2F3N2O and a molecular weight of 381.23 g/mol. Its IUPAC name is 4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one
PubChem CID2779420
Molecular FormulaC16H17Cl2F3N2O
Molecular Weight381.23 g/mol
Exact Mass380.07
IUPAC Name4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(C=CN1CCCN(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
InChIKeySFQZDDIGGMFERI-UHFFFAOYSA-N
XLogP4.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one (CID 2779420) is 4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one is O=C(C=CN1CCCN(Cc2ccc(Cl)cc2Cl)CC1)C(F)(F)F.
What is the InChIKey of 4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is SFQZDDIGGMFERI-UHFFFAOYSA-N. 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.
What are the key properties of 4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one?
4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 381.23 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2779420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).