3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline

C17H14BrFN2 — CID 105378667

IUPAC3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline
SMILESCc1ccc2cc(CNc3ccc(F)c(Br)c3)ccc2n1
InChIInChI=1S/C17H14BrFN2/c1-11-2-4-13-8-12(3-7-17(13)21-11)10-20-14-5-6-16(19)15(18)9-14/h2-9,20H,10H2,1H3
InChIKeyQWCPIRCWOUCAJS-UHFFFAOYSA-N
MW345.22 g/mol
LogP5.06
Rot. Bonds3

About 3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline

3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline (PubChem CID 105378667) has the molecular formula C17H14BrFN2 and a molecular weight of 345.22 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline
PubChem CID105378667
Molecular FormulaC17H14BrFN2
Molecular Weight345.22 g/mol
Exact Mass344.03
IUPAC Name3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline
SMILESCc1ccc2cc(CNc3ccc(F)c(Br)c3)ccc2n1
InChIInChI=1S/C17H14BrFN2/c1-11-2-4-13-8-12(3-7-17(13)21-11)10-20-14-5-6-16(19)15(18)9-14/h2-9,20H,10H2,1H3
InChIKeyQWCPIRCWOUCAJS-UHFFFAOYSA-N
XLogP5.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.22
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline
CID 107618952
3-bromo-4-fluoro-N-(naphthalen-2-ylmethyl)aniline
CID 104775821
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
2-bromo-N-[(2-methylquinolin-6-yl)methyl]aniline
CID 105378188
N-[(3-bromo-4-fluorophenyl)methyl]naphthalen-2-amine
CID 43533079
2,4-dichloro-N-[(2-methylquinolin-6-yl)methyl]aniline
CID 105378164
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
1-(4-bromophenyl)-N-[(2-methylquinolin-6-yl)methyl]methanamine
CID 105378223
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001
3-bromo-4-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 115909494
3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115688112
N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline
CID 122150026

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline (CID 105378667) is 3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline is Cc1ccc2cc(CNc3ccc(F)c(Br)c3)ccc2n1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline?
The InChIKey is QWCPIRCWOUCAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2/c1-11-2-4-13-8-12(3-7-17(13)21-11)10-20-14-5-6-16(19)15(18)9-14/h2-9,20H,10H2,1H3.
What are the key properties of 3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline?
3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline has a molecular weight of 345.22 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline is sourced from PubChem (CID 105378667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).