N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline

C17H19BrFN — CID 90779646

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline
SMILESCC(C)(C)c1cccc(NCc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C17H19BrFN/c1-17(2,3)13-5-4-6-14(10-13)20-11-12-7-8-15(18)16(19)9-12/h4-10,20H,11H2,1-3H3
InChIKeyDRKZEDPEEBIBFB-UHFFFAOYSA-N
MW336.25 g/mol
LogP5.50
Rot. Bonds3

About N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline

N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline (PubChem CID 90779646) has the molecular formula C17H19BrFN and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline
PubChem CID90779646
Molecular FormulaC17H19BrFN
Molecular Weight336.25 g/mol
Exact Mass335.07
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline
SMILESCC(C)(C)c1cccc(NCc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C17H19BrFN/c1-17(2,3)13-5-4-6-14(10-13)20-11-12-7-8-15(18)16(19)9-12/h4-10,20H,11H2,1-3H3
InChIKeyDRKZEDPEEBIBFB-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzyl-4-bromoaniline
CID 961575
N-Benzyl-3-bromoaniline
CID 9965096
4-(4-bromophenyl)-N-methylaniline
CID 15622586
4-[(E)-2-(4-bromophenyl)ethenyl]-N-methylaniline
CID 49870902
N-nonyl-3-phenylaniline
CID 24806279
4-bromo-N-(1-phenylbut-3-enyl)aniline
CID 478550
7-Bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinoline
CID 10752520
N-octyl-3-phenylaniline
CID 24806475
4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline
CID 139240305
N-Benzyl-2-bromoaniline
CID 10084034
N-[1-(4-bromophenyl)ethyl]aniline
CID 11701807
N-[1-(3-bromophenyl)ethyl]aniline
CID 12174317

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline (CID 90779646) is N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline is CC(C)(C)c1cccc(NCc2ccc(Br)c(F)c2)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline?
The InChIKey is DRKZEDPEEBIBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN/c1-17(2,3)13-5-4-6-14(10-13)20-11-12-7-8-15(18)16(19)9-12/h4-10,20H,11H2,1-3H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline?
N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline has a molecular weight of 336.25 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-3-tert-butylaniline is sourced from PubChem (CID 90779646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).