1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine

C16H18BrFN2 — CID 81436141

IUPAC1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NCc1ccc(Br)c(F)c1
InChIInChI=1S/C16H18BrFN2/c1-11-8-13(20(2)3)5-7-16(11)19-10-12-4-6-14(17)15(18)9-12/h4-9,19H,10H2,1-3H3
InChIKeyZDUOBTHUYSICBB-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.57
Rot. Bonds4

About 1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine

1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine (PubChem CID 81436141) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
PubChem CID81436141
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NCc1ccc(Br)c(F)c1
InChIInChI=1S/C16H18BrFN2/c1-11-8-13(20(2)3)5-7-16(11)19-10-12-4-6-14(17)15(18)9-12/h4-9,19H,10H2,1-3H3
InChIKeyZDUOBTHUYSICBB-UHFFFAOYSA-N
XLogP4.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
CID 81436392
1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 66158897
4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
CID 5209751
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
4-N,4-N,2-trimethyl-1-N-(pyrimidin-5-ylmethyl)benzene-1,4-diamine
CID 62760453
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 103817730
1-N-[(4-bromo-3-methylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 66472389
4-N,4-N,2-trimethyl-1-N-[(1-methylpyrrol-3-yl)methyl]benzene-1,4-diamine
CID 66400206
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591449
N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine
CID 81431405
4-N,4-N,2-trimethyl-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,4-diamine
CID 43779648

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine (CID 81436141) is 1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine is Cc1cc(N(C)C)ccc1NCc1ccc(Br)c(F)c1.
What is the InChIKey of 1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The InChIKey is ZDUOBTHUYSICBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-11-8-13(20(2)3)5-7-16(11)19-10-12-4-6-14(17)15(18)9-12/h4-9,19H,10H2,1-3H3.
What are the key properties of 1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine has a molecular weight of 337.24 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine is sourced from PubChem (CID 81436141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).