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

C17H18BrF2N — CID 106263436

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCc1c(F)ccc(Br)c1F)c1ccccc1
InChIInChI=1S/C17H18BrF2N/c1-12(13-5-3-2-4-6-13)9-10-21-11-14-16(19)8-7-15(18)17(14)20/h2-8,12,21H,9-11H2,1H3
InChIKeyGVYKQRSEFOZLBL-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.01
Rot. Bonds6

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

N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine (PubChem CID 106263436) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine
PubChem CID106263436
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCc1c(F)ccc(Br)c1F)c1ccccc1
InChIInChI=1S/C17H18BrF2N/c1-12(13-5-3-2-4-6-13)9-10-21-11-14-16(19)8-7-15(18)17(14)20/h2-8,12,21H,9-11H2,1H3
InChIKeyGVYKQRSEFOZLBL-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-phenylpropan-1-amine
CID 106263718
4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
CID 106263499
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106263759
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 114165705
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287
N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
CID 106263073
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 79710629
N-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106263911
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 106263103

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine (CID 106263436) is N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine is CC(CCNCc1c(F)ccc(Br)c1F)c1ccccc1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine?
The InChIKey is GVYKQRSEFOZLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/c1-12(13-5-3-2-4-6-13)9-10-21-11-14-16(19)8-7-15(18)17(14)20/h2-8,12,21H,9-11H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine has a molecular weight of 354.24 g/mol, XLogP of 5.01, 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]-3-phenylbutan-1-amine is sourced from PubChem (CID 106263436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).