4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline

C17H17BrFN — CID 43759747

IUPAC4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline
SMILESCc1ccc(C(Nc2ccc(Br)cc2F)C2CC2)cc1
InChIInChI=1S/C17H17BrFN/c1-11-2-4-12(5-3-11)17(13-6-7-13)20-16-9-8-14(18)10-15(16)19/h2-5,8-10,13,17,20H,6-7H2,1H3
InChIKeyYPTFWMBFFFGDPY-UHFFFAOYSA-N
MW334.23 g/mol
LogP5.46
Rot. Bonds4

About 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline

4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline (PubChem CID 43759747) has the molecular formula C17H17BrFN and a molecular weight of 334.23 g/mol. Its IUPAC name is 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline
PubChem CID43759747
Molecular FormulaC17H17BrFN
Molecular Weight334.23 g/mol
Exact Mass333.05
IUPAC Name4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline
SMILESCc1ccc(C(Nc2ccc(Br)cc2F)C2CC2)cc1
InChIInChI=1S/C17H17BrFN/c1-11-2-4-12(5-3-11)17(13-6-7-13)20-16-9-8-14(18)10-15(16)19/h2-5,8-10,13,17,20H,6-7H2,1H3
InChIKeyYPTFWMBFFFGDPY-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.23
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline
CID 107609519
N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772771
2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
CID 43757682
N-[cyclopropyl-(4-methylphenyl)methyl]-4-fluoro-2-methylaniline
CID 43764890
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-fluoroaniline
CID 43777577
4-bromo-N-[cyclopropyl-(4-fluorophenyl)methyl]-2-ethylaniline
CID 81287071
2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-6-fluoroaniline
CID 107598013
2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
CID 43780879
2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
CID 104722918
2-bromo-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43772571
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline
CID 103584657
2-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-5-methylaniline
CID 107630861

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline?
The IUPAC name of 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline (CID 43759747) is 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline?
The canonical SMILES for 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline is Cc1ccc(C(Nc2ccc(Br)cc2F)C2CC2)cc1.
What is the InChIKey of 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline?
The InChIKey is YPTFWMBFFFGDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN/c1-11-2-4-12(5-3-11)17(13-6-7-13)20-16-9-8-14(18)10-15(16)19/h2-5,8-10,13,17,20H,6-7H2,1H3.
What are the key properties of 4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline?
4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline has a molecular weight of 334.23 g/mol, XLogP of 5.46, 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-fluoroaniline is sourced from PubChem (CID 43759747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).