N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine

C12H15BrClF2N — CID 106272320

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine
SMILESCCC(C)(CCl)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H15BrClF2N/c1-3-12(2,7-14)17-6-8-10(15)5-4-9(13)11(8)16/h4-5,17H,3,6-7H2,1-2H3
InChIKeyOPLUQVMJBABDME-UHFFFAOYSA-N
MW326.61 g/mol
LogP4.22
Rot. Bonds5

About N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine (PubChem CID 106272320) has the molecular formula C12H15BrClF2N and a molecular weight of 326.61 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine
PubChem CID106272320
Molecular FormulaC12H15BrClF2N
Molecular Weight326.61 g/mol
Exact Mass325.00
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine
SMILESCCC(C)(CCl)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H15BrClF2N/c1-3-12(2,7-14)17-6-8-10(15)5-4-9(13)11(8)16/h4-5,17H,3,6-7H2,1-2H3
InChIKeyOPLUQVMJBABDME-UHFFFAOYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methylamino]-2-phenylpropan-1-ol
CID 106263794
2-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dimethylhydrazine
CID 106263667
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287
N-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dichloroaniline
CID 106263110
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine
CID 114165733
1-chloro-2-methyl-N-[(2,4,6-trimethylphenyl)methyl]butan-2-amine
CID 65025267
3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol
CID 106265112
3-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-2,2-dimethylpropan-1-amine
CID 106271326
N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
CID 106263073
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylaniline
CID 106263151
4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline
CID 106263519
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine (CID 106272320) is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine is CCC(C)(CCl)NCc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine?
The InChIKey is OPLUQVMJBABDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClF2N/c1-3-12(2,7-14)17-6-8-10(15)5-4-9(13)11(8)16/h4-5,17H,3,6-7H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine has a molecular weight of 326.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine is sourced from PubChem (CID 106272320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).