6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline

C13H10BrClFN — CID 170702770

IUPAC6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline
SMILESNc1c(Br)ccc(Cl)c1Cc1cccc(F)c1
InChIInChI=1S/C13H10BrClFN/c14-11-4-5-12(15)10(13(11)17)7-8-2-1-3-9(16)6-8/h1-6H,7,17H2
InChIKeyKNZIETPEEYNXJP-UHFFFAOYSA-N
MW314.58 g/mol
LogP4.41
Rot. Bonds2

About 6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline

6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline (PubChem CID 170702770) has the molecular formula C13H10BrClFN and a molecular weight of 314.58 g/mol. Its IUPAC name is 6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline
PubChem CID170702770
Molecular FormulaC13H10BrClFN
Molecular Weight314.58 g/mol
Exact Mass312.97
IUPAC Name6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline
SMILESNc1c(Br)ccc(Cl)c1Cc1cccc(F)c1
InChIInChI=1S/C13H10BrClFN/c14-11-4-5-12(15)10(13(11)17)7-8-2-1-3-9(16)6-8/h1-6H,7,17H2
InChIKeyKNZIETPEEYNXJP-UHFFFAOYSA-N
XLogP4.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-2-(3-fluorophenyl)ethanamine
CID 43344680
1-(4-bromo-3-chlorophenyl)-2-(3-fluorophenyl)ethanol
CID 81307399
2-[(3-fluorophenyl)methyl]aniline
CID 105453525
5-chloro-3-[(3-fluorophenyl)methyl]-2-methylaniline
CID 157020701
2-[(2,6-dichlorophenyl)methyl]-3-(3-fluorophenyl)propan-1-amine
CID 63496881
1-(2,6-dichlorophenyl)-2-(3-fluorophenyl)ethanamine
CID 61079265
4-amino-3,5-dichloro-N-[(3-fluorophenyl)methyl]benzamide
CID 82795367
1-(4-amino-3,5-dichlorophenyl)-2-(3-fluorophenyl)ethanone
CID 116609736
2-chloro-5-[(3-fluorophenyl)methoxy]aniline
CID 39355675
4-bromo-3-[(3-fluorophenyl)methoxy]aniline
CID 103008828
1-(5-amino-2-chlorophenyl)-2-(3-fluorophenyl)ethanone
CID 147059181
ethyl 2-(2-amino-3-bromo-6-chlorophenyl)acetate
CID 171017066

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline?
The IUPAC name of 6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline (CID 170702770) is 6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline.
What is the SMILES notation for 6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline?
The canonical SMILES for 6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline is Nc1c(Br)ccc(Cl)c1Cc1cccc(F)c1.
What is the InChIKey of 6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline?
The InChIKey is KNZIETPEEYNXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFN/c14-11-4-5-12(15)10(13(11)17)7-8-2-1-3-9(16)6-8/h1-6H,7,17H2.
What are the key properties of 6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline?
6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline has a molecular weight of 314.58 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-2-[(3-fluorophenyl)methyl]aniline is sourced from PubChem (CID 170702770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).