N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline

C16H11BrClFN2 — CID 115959088

IUPACN-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline
SMILESFc1c(Cl)cccc1NCc1ccc(Br)c2cccnc12
InChIInChI=1S/C16H11BrClFN2/c17-12-7-6-10(16-11(12)3-2-8-20-16)9-21-14-5-1-4-13(18)15(14)19/h1-8,21H,9H2
InChIKeySREYPMHSGORDET-UHFFFAOYSA-N
MW365.63 g/mol
LogP5.40
Rot. Bonds3

About N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline

N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline (PubChem CID 115959088) has the molecular formula C16H11BrClFN2 and a molecular weight of 365.63 g/mol. Its IUPAC name is N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline.

Molecular Properties

Compound NameN-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline
PubChem CID115959088
Molecular FormulaC16H11BrClFN2
Molecular Weight365.63 g/mol
Exact Mass363.98
IUPAC NameN-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline
SMILESFc1c(Cl)cccc1NCc1ccc(Br)c2cccnc12
InChIInChI=1S/C16H11BrClFN2/c17-12-7-6-10(16-11(12)3-2-8-20-16)9-21-14-5-1-4-13(18)15(14)19/h1-8,21H,9H2
InChIKeySREYPMHSGORDET-UHFFFAOYSA-N
XLogP5.40
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromoquinolin-8-yl)methyl]-4-chloro-2-fluoroaniline
CID 115959158
N-[(5-bromoquinolin-8-yl)methyl]-2,5-dichloroaniline
CID 115958945
2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline
CID 115959445
2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-fluoroaniline
CID 115959082
2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-6-fluoroaniline
CID 107598155
N-[(5-bromoquinolin-8-yl)methyl]-4-fluoroaniline
CID 115958992
N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline
CID 115958979
3-chloro-2-fluoro-N-(quinolin-4-ylmethyl)aniline
CID 63867022
4-bromo-N-[(5-bromoquinolin-8-yl)methyl]aniline
CID 115958989
N-[(5-bromoquinolin-8-yl)methyl]pyridin-3-amine
CID 112617652
4-[(5-bromoquinolin-8-yl)methylamino]phenol
CID 115959175
4-bromo-2-chloro-N-[(5-chloroquinolin-8-yl)methyl]aniline
CID 115959103

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline?
The IUPAC name of N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline (CID 115959088) is N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline.
What is the SMILES notation for N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline?
The canonical SMILES for N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline is Fc1c(Cl)cccc1NCc1ccc(Br)c2cccnc12.
What is the InChIKey of N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline?
The InChIKey is SREYPMHSGORDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFN2/c17-12-7-6-10(16-11(12)3-2-8-20-16)9-21-14-5-1-4-13(18)15(14)19/h1-8,21H,9H2.
What are the key properties of N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline?
N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline has a molecular weight of 365.63 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline is sourced from PubChem (CID 115959088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).