2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine

C13H18BrF2N — CID 106271309

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2N/c1-3-13(4-2,8-17)7-9-11(15)6-5-10(14)12(9)16/h5-6H,3-4,7-8,17H2,1-2H3
InChIKeyDNKYCOQNDLLLGY-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.03
Rot. Bonds5

About 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine

2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine (PubChem CID 106271309) has the molecular formula C13H18BrF2N and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine
PubChem CID106271309
Molecular FormulaC13H18BrF2N
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2N/c1-3-13(4-2,8-17)7-9-11(15)6-5-10(14)12(9)16/h5-6H,3-4,7-8,17H2,1-2H3
InChIKeyDNKYCOQNDLLLGY-UHFFFAOYSA-N
XLogP4.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol
CID 106265112
N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine
CID 106271457
2-(aminomethyl)-3-(3-bromo-2,6-difluorophenyl)-2-methylpropan-1-ol
CID 106272229
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol
CID 106273886
1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-2-amine
CID 106273555
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-2-methylpropan-2-ol
CID 106265143
2-[(3,4-difluorophenyl)methyl]-2-ethylbutan-1-amine
CID 82929509
1-(3-bromo-2,6-difluorophenyl)-2-(2-bromophenyl)propan-2-amine
CID 106265824
2-[(2-bromo-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 62724903
2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 106273990
1-(3-bromo-2,6-difluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 106273667
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine (CID 106271309) is 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine is CCC(CC)(CN)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine?
The InChIKey is DNKYCOQNDLLLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N/c1-3-13(4-2,8-17)7-9-11(15)6-5-10(14)12(9)16/h5-6H,3-4,7-8,17H2,1-2H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine?
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine has a molecular weight of 306.19 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine is sourced from PubChem (CID 106271309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).