N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline

C14H12BrClFN — CID 30059054

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
SMILESCc1cc(Cl)ccc1NCc1ccc(F)c(Br)c1
InChIInChI=1S/C14H12BrClFN/c1-9-6-11(16)3-5-14(9)18-8-10-2-4-13(17)12(15)7-10/h2-7,18H,8H2,1H3
InChIKeyHASSFPNKEMWHEV-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.16
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline

N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline (PubChem CID 30059054) has the molecular formula C14H12BrClFN and a molecular weight of 328.61 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
PubChem CID30059054
Molecular FormulaC14H12BrClFN
Molecular Weight328.61 g/mol
Exact Mass326.98
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
SMILESCc1cc(Cl)ccc1NCc1ccc(F)c(Br)c1
InChIInChI=1S/C14H12BrClFN/c1-9-6-11(16)3-5-14(9)18-8-10-2-4-13(17)12(15)7-10/h2-7,18H,8H2,1H3
InChIKeyHASSFPNKEMWHEV-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylaniline
CID 63420408
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
2,6-dibromo-4-[(4-chloro-2-methylanilino)methyl]phenol
CID 107740487
4-chloro-N-[(3,4-dichlorophenyl)methyl]-2-methylaniline
CID 28545153
N-[(3-bromo-4-chlorophenyl)methyl]-4-fluoro-2-methylaniline
CID 83235362
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789
N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 83236223
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591449
4-chloro-2-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120578
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methylaniline
CID 83235718

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline (CID 30059054) is N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline is Cc1cc(Cl)ccc1NCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline?
The InChIKey is HASSFPNKEMWHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN/c1-9-6-11(16)3-5-14(9)18-8-10-2-4-13(17)12(15)7-10/h2-7,18H,8H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline has a molecular weight of 328.61 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline is sourced from PubChem (CID 30059054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).