N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline

C16H17BrFN — CID 28511745

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCc2ccc(F)cc2Br)cc1
InChIInChI=1S/C16H17BrFN/c1-11(2)12-4-7-15(8-5-12)19-10-13-3-6-14(18)9-16(13)17/h3-9,11,19H,10H2,1-2H3
InChIKeyRVIDUBLJZPEPNS-UHFFFAOYSA-N
MW322.22 g/mol
LogP5.32
Rot. Bonds4

About N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline

N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline (PubChem CID 28511745) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline
PubChem CID28511745
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCc2ccc(F)cc2Br)cc1
InChIInChI=1S/C16H17BrFN/c1-11(2)12-4-7-15(8-5-12)19-10-13-3-6-14(18)9-16(13)17/h3-9,11,19H,10H2,1-2H3
InChIKeyRVIDUBLJZPEPNS-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-4-propan-2-ylaniline
CID 43312594
N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline
CID 28884630
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348351
4-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-3-fluoroaniline
CID 65437532
N-[(2-bromo-4-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55196577
[2-(2-bromo-4-fluorophenyl)-1-(4-propan-2-ylphenyl)ethyl]hydrazine
CID 105194059
4-[(2-bromo-4-fluorophenyl)methylamino]benzamide
CID 28576301
N-[(2-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 28551331
4-[(2-bromo-4-fluorophenyl)methylamino]-N-ethylbenzamide
CID 107095670
N-[(2-bromo-4-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64568536
4-propan-2-yl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43760581
N-[4-[(2-bromo-4-fluorophenyl)methylamino]-2-chlorophenyl]acetamide
CID 103817850

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline (CID 28511745) is N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline is CC(C)c1ccc(NCc2ccc(F)cc2Br)cc1.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline?
The InChIKey is RVIDUBLJZPEPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-11(2)12-4-7-15(8-5-12)19-10-13-3-6-14(18)9-16(13)17/h3-9,11,19H,10H2,1-2H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline?
N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline has a molecular weight of 322.22 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline is sourced from PubChem (CID 28511745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).