4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline

C17H16BrF2N — CID 107609519

IUPAC4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline
SMILESCc1ccc(C(Nc2cc(F)c(Br)cc2F)C2CC2)cc1
InChIInChI=1S/C17H16BrF2N/c1-10-2-4-11(5-3-10)17(12-6-7-12)21-16-9-14(19)13(18)8-15(16)20/h2-5,8-9,12,17,21H,6-7H2,1H3
InChIKeyAMDBPPSMAODTLN-UHFFFAOYSA-N
MW352.22 g/mol
LogP5.60
Rot. Bonds4

About 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline

4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline (PubChem CID 107609519) has the molecular formula C17H16BrF2N and a molecular weight of 352.22 g/mol. Its IUPAC name is 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline
PubChem CID107609519
Molecular FormulaC17H16BrF2N
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline
SMILESCc1ccc(C(Nc2cc(F)c(Br)cc2F)C2CC2)cc1
InChIInChI=1S/C17H16BrF2N/c1-10-2-4-11(5-3-10)17(12-6-7-12)21-16-9-14(19)13(18)8-15(16)20/h2-5,8-9,12,17,21H,6-7H2,1H3
InChIKeyAMDBPPSMAODTLN-UHFFFAOYSA-N
XLogP5.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.22
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline
CID 43759747
N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772771
2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
CID 43757682
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline
CID 103584657
N-[cyclopropyl-(4-methylphenyl)methyl]-4-fluoro-2-methylaniline
CID 43764890
2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline
CID 107598013
2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
CID 104722918
N-[cyclopropyl(phenyl)methyl]-2,4,5-trifluoroaniline
CID 62814505
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-fluoroaniline
CID 43777577
2-bromo-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43772571
4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline
CID 107609695
4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline
CID 107609450

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline (CID 107609519) is 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline is Cc1ccc(C(Nc2cc(F)c(Br)cc2F)C2CC2)cc1.
What is the InChIKey of 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline?
The InChIKey is AMDBPPSMAODTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2N/c1-10-2-4-11(5-3-10)17(12-6-7-12)21-16-9-14(19)13(18)8-15(16)20/h2-5,8-9,12,17,21H,6-7H2,1H3.
What are the key properties of 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline?
4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline has a molecular weight of 352.22 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline is sourced from PubChem (CID 107609519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).