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

C14H12BrClFNO — CID 43231721

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
SMILESCOc1ccc(CNc2cccc(Cl)c2F)cc1Br
InChIInChI=1S/C14H12BrClFNO/c1-19-13-6-5-9(7-10(13)15)8-18-12-4-2-3-11(16)14(12)17/h2-7,18H,8H2,1H3
InChIKeyHOVOKZMXUVCVAT-UHFFFAOYSA-N
MW344.61 g/mol
LogP4.86
Rot. Bonds4

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

N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline (PubChem CID 43231721) has the molecular formula C14H12BrClFNO and a molecular weight of 344.61 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
PubChem CID43231721
Molecular FormulaC14H12BrClFNO
Molecular Weight344.61 g/mol
Exact Mass342.98
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
SMILESCOc1ccc(CNc2cccc(Cl)c2F)cc1Br
InChIInChI=1S/C14H12BrClFNO/c1-19-13-6-5-9(7-10(13)15)8-18-12-4-2-3-11(16)14(12)17/h2-7,18H,8H2,1H3
InChIKeyHOVOKZMXUVCVAT-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline
CID 66474796
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 28969175
1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 115127077
N-[(3-bromo-4-methoxyphenyl)methyl]-2,6-difluoroaniline
CID 43229828
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoroaniline
CID 107598423
N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine
CID 83167833
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 107591598
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
CID 61075731
5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 102852974

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline (CID 43231721) is N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline is COc1ccc(CNc2cccc(Cl)c2F)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline?
The InChIKey is HOVOKZMXUVCVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFNO/c1-19-13-6-5-9(7-10(13)15)8-18-12-4-2-3-11(16)14(12)17/h2-7,18H,8H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline?
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline has a molecular weight of 344.61 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline is sourced from PubChem (CID 43231721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).