2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane

C24H23BrClFN2 — CID 20857120

IUPAC2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane
SMILESFc1ccccc1CN1CCCN(Cc2ccccc2Cl)C1c1cccc(Br)c1
InChIInChI=1S/C24H23BrClFN2/c25-21-10-5-9-18(15-21)24-28(16-19-7-1-3-11-22(19)26)13-6-14-29(24)17-20-8-2-4-12-23(20)27/h1-5,7-12,15,24H,6,13-14,16-17H2
InChIKeyGVIOOKXBKFXNLQ-UHFFFAOYSA-N
MW473.82 g/mol
LogP6.65
Rot. Bonds5

About 2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane

2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane (PubChem CID 20857120) has the molecular formula C24H23BrClFN2 and a molecular weight of 473.82 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane
PubChem CID20857120
Molecular FormulaC24H23BrClFN2
Molecular Weight473.82 g/mol
Exact Mass472.07
IUPAC Name2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane
SMILESFc1ccccc1CN1CCCN(Cc2ccccc2Cl)C1c1cccc(Br)c1
InChIInChI=1S/C24H23BrClFN2/c25-21-10-5-9-18(15-21)24-28(16-19-7-1-3-11-22(19)26)13-6-14-29(24)17-20-8-2-4-12-23(20)27/h1-5,7-12,15,24H,6,13-14,16-17H2
InChIKeyGVIOOKXBKFXNLQ-UHFFFAOYSA-N
XLogP6.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.82
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-Chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-[3-(trifluoromethyl)phenyl]hexahydropyrimidine
CID 76320776
1-[(2-Chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
CID 20857117
1-[(3-Chlorophenyl)methyl]-2-(2-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane
CID 20857128
1-[(3-Bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine
CID 1351411
2-(3-Bromophenyl)-1,3-bis(4-chlorobenzyl)imidazolidine
CID 1825134
2-(3-Bromophenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]imidazolidine
CID 3659282
2-(2-Chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
CID 5049445
2-(3-Bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
CID 5049447
2-(2,6-Dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
CID 20857087
2-(2-Chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
CID 20857092
2-(2-Chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane
CID 20857107
2-(2-Chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane
CID 20857108

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane?
The IUPAC name of 2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane (CID 20857120) is 2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane.
What is the SMILES notation for 2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane?
The canonical SMILES for 2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane is Fc1ccccc1CN1CCCN(Cc2ccccc2Cl)C1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane?
The InChIKey is GVIOOKXBKFXNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClFN2/c25-21-10-5-9-18(15-21)24-28(16-19-7-1-3-11-22(19)26)13-6-14-29(24)17-20-8-2-4-12-23(20)27/h1-5,7-12,15,24H,6,13-14,16-17H2.
What are the key properties of 2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane?
2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane has a molecular weight of 473.82 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane is sourced from PubChem (CID 20857120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).