N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine

C15H15BrClFN2 — CID 68761945

IUPACN'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine
SMILESFc1ccc(CNCCNc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C15H15BrClFN2/c16-13-3-1-2-4-15(13)20-8-7-19-10-11-5-6-12(18)9-14(11)17/h1-6,9,19-20H,7-8,10H2
InChIKeyHIDXTPOKQQRWGK-UHFFFAOYSA-N
MW357.65 g/mol
LogP4.44
Rot. Bonds6

About N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine

N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine (PubChem CID 68761945) has the molecular formula C15H15BrClFN2 and a molecular weight of 357.65 g/mol. Its IUPAC name is N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine
PubChem CID68761945
Molecular FormulaC15H15BrClFN2
Molecular Weight357.65 g/mol
Exact Mass356.01
IUPAC NameN'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine
SMILESFc1ccc(CNCCNc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C15H15BrClFN2/c16-13-3-1-2-4-15(13)20-8-7-19-10-11-5-6-12(18)9-14(11)17/h1-6,9,19-20H,7-8,10H2
InChIKeyHIDXTPOKQQRWGK-UHFFFAOYSA-N
XLogP4.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.65
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-fluoroaniline
CID 18778388
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-[(2-chlorophenyl)methyl]acetamide
CID 16301668
N-Benzyl-2-bromoaniline
CID 10084034
N-(2-chlorobenzyl)-N-phenylamine
CID 11481362
4-chloro-N-(2-chloro-6-fluorobenzyl)aniline
CID 927394
3-chloro-N-(2-chloro-6-fluorobenzyl)-4-fluoroaniline
CID 961623
N-[(2-chloro-6-fluorophenyl)methyl]-N'-phenylethane-1,2-diamine
CID 72102099
N-[(2-chlorophenyl)methyl]-3-fluoroaniline
CID 28455755
N-[(2-chlorophenyl)methyl]-2-fluoroaniline
CID 28468321
N-[3-(2-chlorophenyl)propyl]-4-fluoroaniline
CID 54796451
N-(2-chloro-6-fluorobenzyl)aniline
CID 13782889
2-(4-Chlorobenzylamino)-5-fluoroaniline
CID 14952991

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine (CID 68761945) is N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine is Fc1ccc(CNCCNc2ccccc2Br)c(Cl)c1.
What is the InChIKey of N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine?
The InChIKey is HIDXTPOKQQRWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClFN2/c16-13-3-1-2-4-15(13)20-8-7-19-10-11-5-6-12(18)9-14(11)17/h1-6,9,19-20H,7-8,10H2.
What are the key properties of N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine?
N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine has a molecular weight of 357.65 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromophenyl)-N-[(2-chloro-4-fluorophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 68761945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).