N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine

C13H17BrClF2N — CID 106272310

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine
SMILESCC(C)CC(CCl)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrClF2N/c1-8(2)5-9(6-15)18-7-10-12(16)4-3-11(14)13(10)17/h3-4,8-9,18H,5-7H2,1-2H3
InChIKeyWGAOIGDVCFYDBL-UHFFFAOYSA-N
MW340.64 g/mol
LogP4.47
Rot. Bonds6

About N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine (PubChem CID 106272310) has the molecular formula C13H17BrClF2N and a molecular weight of 340.64 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine
PubChem CID106272310
Molecular FormulaC13H17BrClF2N
Molecular Weight340.64 g/mol
Exact Mass339.02
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine
SMILESCC(C)CC(CCl)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrClF2N/c1-8(2)5-9(6-15)18-7-10-12(16)4-3-11(14)13(10)17/h3-4,8-9,18H,5-7H2,1-2H3
InChIKeyWGAOIGDVCFYDBL-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.64
LogP ≤ 54.47
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

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263328
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263598
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine
CID 106263388
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 106263340
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine
CID 114165683
(1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106263607
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106263274
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287
4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
CID 106263499
2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide
CID 106263803

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine (CID 106272310) is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine is CC(C)CC(CCl)NCc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine?
The InChIKey is WGAOIGDVCFYDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF2N/c1-8(2)5-9(6-15)18-7-10-12(16)4-3-11(14)13(10)17/h3-4,8-9,18H,5-7H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine has a molecular weight of 340.64 g/mol, XLogP of 4.47, 6 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-4-methylpentan-2-amine is sourced from PubChem (CID 106272310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).