N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline

C13H9BrClF2N — CID 43381912

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
SMILESFc1ccc(CNc2cc(Cl)ccc2F)cc1Br
InChIInChI=1S/C13H9BrClF2N/c14-10-5-8(1-3-11(10)16)7-18-13-6-9(15)2-4-12(13)17/h1-6,18H,7H2
InChIKeyPYEYABYUPDWQEJ-UHFFFAOYSA-N
MW332.58 g/mol
LogP4.99
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline

N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline (PubChem CID 43381912) has the molecular formula C13H9BrClF2N and a molecular weight of 332.58 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
PubChem CID43381912
Molecular FormulaC13H9BrClF2N
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
SMILESFc1ccc(CNc2cc(Cl)ccc2F)cc1Br
InChIInChI=1S/C13H9BrClF2N/c14-10-5-8(1-3-11(10)16)7-18-13-6-9(15)2-4-12(13)17/h1-6,18H,7H2
InChIKeyPYEYABYUPDWQEJ-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43775987
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 83236223
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline
CID 114076366
4-[(5-chloro-2-fluoroanilino)methyl]phenol
CID 43438420
N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 62809903

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline (CID 43381912) is N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline is Fc1ccc(CNc2cc(Cl)ccc2F)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline?
The InChIKey is PYEYABYUPDWQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF2N/c14-10-5-8(1-3-11(10)16)7-18-13-6-9(15)2-4-12(13)17/h1-6,18H,7H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline has a molecular weight of 332.58 g/mol, XLogP of 4.99, 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]-5-chloro-2-fluoroaniline is sourced from PubChem (CID 43381912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).