2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline

C17H16BrClFN — CID 107611468

IUPAC2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
SMILESFc1cc(Cl)c(NCC2CCCc3ccccc32)c(Br)c1
InChIInChI=1S/C17H16BrClFN/c18-15-8-13(20)9-16(19)17(15)21-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-2,4,7-9,12,21H,3,5-6,10H2
InChIKeyXNQQFMJLUBIHED-UHFFFAOYSA-N
MW368.68 g/mol
LogP5.77
Rot. Bonds3

About 2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline

2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline (PubChem CID 107611468) has the molecular formula C17H16BrClFN and a molecular weight of 368.68 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
PubChem CID107611468
Molecular FormulaC17H16BrClFN
Molecular Weight368.68 g/mol
Exact Mass367.01
IUPAC Name2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
SMILESFc1cc(Cl)c(NCC2CCCc3ccccc32)c(Br)c1
InChIInChI=1S/C17H16BrClFN/c18-15-8-13(20)9-16(19)17(15)21-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-2,4,7-9,12,21H,3,5-6,10H2
InChIKeyXNQQFMJLUBIHED-UHFFFAOYSA-N
XLogP5.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.68
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-dichloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 83078753
2-bromo-6-chloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline
CID 107611357
2-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 55242662
4-bromo-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 63772262
3-chloro-4-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 63771573
4-fluoro-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 63772264
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 63772616
2,5-difluoro-4-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 103585674
N-(2,6-dichloro-4-fluorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 83077299
3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 63771567
2-methylsulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 107644679
5-bromo-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 63771421

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline?
The IUPAC name of 2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline (CID 107611468) is 2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline?
The canonical SMILES for 2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline is Fc1cc(Cl)c(NCC2CCCc3ccccc32)c(Br)c1.
What is the InChIKey of 2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline?
The InChIKey is XNQQFMJLUBIHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN/c18-15-8-13(20)9-16(19)17(15)21-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-2,4,7-9,12,21H,3,5-6,10H2.
What are the key properties of 2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline?
2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline has a molecular weight of 368.68 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline is sourced from PubChem (CID 107611468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).