N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine

C16H16ClF2N — CID 63389209

IUPACN-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
SMILESFc1ccc(CN(CCCl)Cc2ccccc2)c(F)c1
InChIInChI=1S/C16H16ClF2N/c17-8-9-20(11-13-4-2-1-3-5-13)12-14-6-7-15(18)10-16(14)19/h1-7,10H,8-9,11-12H2
InChIKeySQDQHKBGAUASMC-UHFFFAOYSA-N
MW295.76 g/mol
LogP4.21
Rot. Bonds6

About N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine

N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine (PubChem CID 63389209) has the molecular formula C16H16ClF2N and a molecular weight of 295.76 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
PubChem CID63389209
Molecular FormulaC16H16ClF2N
Molecular Weight295.76 g/mol
Exact Mass295.09
IUPAC NameN-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
SMILESFc1ccc(CN(CCCl)Cc2ccccc2)c(F)c1
InChIInChI=1S/C16H16ClF2N/c17-8-9-20(11-13-4-2-1-3-5-13)12-14-6-7-15(18)10-16(14)19/h1-7,10H,8-9,11-12H2
InChIKeySQDQHKBGAUASMC-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 54.21
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-N'-[(2,4-difluorophenyl)methyl]ethane-1,2-diamine
CID 62197006
N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 63389500
N'-[(2,4-difluorophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120871833
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
N-benzyl-2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114859350
N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 80679116
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
N-benzyl-2-bromo-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114349155
N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine
CID 107367498
N'-benzyl-N'-[(2-bromo-5-fluorophenyl)methyl]propane-1,3-diamine
CID 107366867
N-[(2,5-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 23965353

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine (CID 63389209) is N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine is Fc1ccc(CN(CCCl)Cc2ccccc2)c(F)c1.
What is the InChIKey of N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine?
The InChIKey is SQDQHKBGAUASMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N/c17-8-9-20(11-13-4-2-1-3-5-13)12-14-6-7-15(18)10-16(14)19/h1-7,10H,8-9,11-12H2.
What are the key properties of N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine?
N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine has a molecular weight of 295.76 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 63389209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).