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

C14H20BrF2N — CID 114165733

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine
SMILESCC(C)C(C)(C)CNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H20BrF2N/c1-9(2)14(3,4)8-18-7-10-12(16)6-5-11(15)13(10)17/h5-6,9,18H,7-8H2,1-4H3
InChIKeyZQCQOKVLCQCKQA-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.50
Rot. Bonds5

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

N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine (PubChem CID 114165733) has the molecular formula C14H20BrF2N and a molecular weight of 320.22 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine
PubChem CID114165733
Molecular FormulaC14H20BrF2N
Molecular Weight320.22 g/mol
Exact Mass319.07
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine
SMILESCC(C)C(C)(C)CNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H20BrF2N/c1-9(2)14(3,4)8-18-7-10-12(16)6-5-11(15)13(10)17/h5-6,9,18H,7-8H2,1-4H3
InChIKeyZQCQOKVLCQCKQA-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.50
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

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
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
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 114165705
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106263759
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-phenylpropan-1-amine
CID 106263718
N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
CID 106263073
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine
CID 106263436
N-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106263911
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106263936
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 106263727
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine (CID 114165733) is N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine is CC(C)C(C)(C)CNCc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine?
The InChIKey is ZQCQOKVLCQCKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2N/c1-9(2)14(3,4)8-18-7-10-12(16)6-5-11(15)13(10)17/h5-6,9,18H,7-8H2,1-4H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine has a molecular weight of 320.22 g/mol, XLogP of 4.50, 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]-2,2,3-trimethylbutan-1-amine is sourced from PubChem (CID 114165733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).