N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline

C13H8BrF4N — CID 106263145

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
SMILESFc1ccc(NCc2c(F)ccc(Br)c2F)c(F)c1
InChIInChI=1S/C13H8BrF4N/c14-9-2-3-10(16)8(13(9)18)6-19-12-4-1-7(15)5-11(12)17/h1-5,19H,6H2
InChIKeyICSMHAAMOMKQKI-UHFFFAOYSA-N
MW334.11 g/mol
LogP4.62
Rot. Bonds3

About N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline

N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline (PubChem CID 106263145) has the molecular formula C13H8BrF4N and a molecular weight of 334.11 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
PubChem CID106263145
Molecular FormulaC13H8BrF4N
Molecular Weight334.11 g/mol
Exact Mass332.98
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
SMILESFc1ccc(NCc2c(F)ccc(Br)c2F)c(F)c1
InChIInChI=1S/C13H8BrF4N/c14-9-2-3-10(16)8(13(9)18)6-19-12-4-1-7(15)5-11(12)17/h1-5,19H,6H2
InChIKeyICSMHAAMOMKQKI-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 54.62
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

5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263798
4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline
CID 106263519
2-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylaniline
CID 106263661
4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylaniline
CID 106263591
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline
CID 106263674
N-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dichloroaniline
CID 106263110
N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline
CID 28574347
N-[(3-bromo-2,6-difluorophenyl)methyl]naphthalen-1-amine
CID 106263071
N-[(2-bromo-4-fluorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 63491887
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylaniline
CID 106263151
4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,6-dimethylaniline
CID 106263172
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline
CID 106272327

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline (CID 106263145) is N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline is Fc1ccc(NCc2c(F)ccc(Br)c2F)c(F)c1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline?
The InChIKey is ICSMHAAMOMKQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF4N/c14-9-2-3-10(16)8(13(9)18)6-19-12-4-1-7(15)5-11(12)17/h1-5,19H,6H2.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline?
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline has a molecular weight of 334.11 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 106263145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).