N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine

C16H16BrF2N — CID 105409034

IUPACN-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine
SMILESFc1cc(F)cc(CN(CCBr)Cc2ccccc2)c1
InChIInChI=1S/C16H16BrF2N/c17-6-7-20(11-13-4-2-1-3-5-13)12-14-8-15(18)10-16(19)9-14/h1-5,8-10H,6-7,11-12H2
InChIKeyCZMKUOTVBNFTRH-UHFFFAOYSA-N
MW340.21 g/mol
LogP4.36
Rot. Bonds6

About N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine

N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine (PubChem CID 105409034) has the molecular formula C16H16BrF2N and a molecular weight of 340.21 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine
PubChem CID105409034
Molecular FormulaC16H16BrF2N
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC NameN-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine
SMILESFc1cc(F)cc(CN(CCBr)Cc2ccccc2)c1
InChIInChI=1S/C16H16BrF2N/c17-6-7-20(11-13-4-2-1-3-5-13)12-14-8-15(18)10-16(19)9-14/h1-5,8-10H,6-7,11-12H2
InChIKeyCZMKUOTVBNFTRH-UHFFFAOYSA-N
XLogP4.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 105375239
N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine
CID 80680387
N-benzyl-2-bromo-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114349155
N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 80679116
N-benzyl-2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114859350
N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 80680300
N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine
CID 80679693
N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine
CID 80679001
N-benzyl-2-bromo-N-[(5-bromo-3-pyridinyl)methyl]ethanamine
CID 104811260
N,N-bis[(4-fluorophenyl)methyl]-1-phenylmethanamine
CID 15526238
2-[benzyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 14800643
N-benzyl-3-bromo-N-(3-bromopropyl)propan-1-amine
CID 23242798

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine (CID 105409034) is N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine is Fc1cc(F)cc(CN(CCBr)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine?
The InChIKey is CZMKUOTVBNFTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N/c17-6-7-20(11-13-4-2-1-3-5-13)12-14-8-15(18)10-16(19)9-14/h1-5,8-10H,6-7,11-12H2.
What are the key properties of N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine?
N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine has a molecular weight of 340.21 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 105409034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).