N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline

C16H17BrFN — CID 79710238

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline
SMILESCCCc1ccc(NCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H17BrFN/c1-2-3-12-4-6-16(7-5-12)19-11-13-8-14(17)10-15(18)9-13/h4-10,19H,2-3,11H2,1H3
InChIKeyLAGNQWPLXGNSFH-UHFFFAOYSA-N
MW322.22 g/mol
LogP5.15
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline

N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline (PubChem CID 79710238) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline
PubChem CID79710238
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline
SMILESCCCc1ccc(NCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H17BrFN/c1-2-3-12-4-6-16(7-5-12)19-11-13-8-14(17)10-15(18)9-13/h4-10,19H,2-3,11H2,1H3
InChIKeyLAGNQWPLXGNSFH-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-fluorophenyl)methyl]-4-propylaniline
CID 29045443
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline
CID 107619978
3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline
CID 104777545
N-[(3-bromo-5-fluorophenyl)methyl]-3-fluoroaniline
CID 79710160
1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378231
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 79710387
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
N-[(3,5-dimethoxyphenyl)methyl]-4-propylaniline
CID 29030576
N-[(5-fluoro-2-methylphenyl)methyl]-4-propylaniline
CID 105370804
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79669951
4-fluoro-2-[(4-propylanilino)methyl]phenol
CID 103947766
5-[(3-bromo-5-fluorophenyl)methylamino]pyridine-2-carbonitrile
CID 154840361

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline (CID 79710238) is N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline is CCCc1ccc(NCc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline?
The InChIKey is LAGNQWPLXGNSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-2-3-12-4-6-16(7-5-12)19-11-13-8-14(17)10-15(18)9-13/h4-10,19H,2-3,11H2,1H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline?
N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline has a molecular weight of 322.22 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline is sourced from PubChem (CID 79710238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).