N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine

C16H16ClF2N — CID 116790548

IUPACN-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine
SMILESFC(F)(CNCc1cccc(CCl)c1)c1ccccc1
InChIInChI=1S/C16H16ClF2N/c17-10-13-5-4-6-14(9-13)11-20-12-16(18,19)15-7-2-1-3-8-15/h1-9,20H,10-12H2
InChIKeyWROSUDPXQCTNCV-UHFFFAOYSA-N
MW295.76 g/mol
LogP4.31
Rot. Bonds6

About N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine

N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine (PubChem CID 116790548) has the molecular formula C16H16ClF2N and a molecular weight of 295.76 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine
PubChem CID116790548
Molecular FormulaC16H16ClF2N
Molecular Weight295.76 g/mol
Exact Mass295.09
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine
SMILESFC(F)(CNCc1cccc(CCl)c1)c1ccccc1
InChIInChI=1S/C16H16ClF2N/c17-10-13-5-4-6-14(9-13)11-20-12-16(18,19)15-7-2-1-3-8-15/h1-9,20H,10-12H2
InChIKeyWROSUDPXQCTNCV-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-phenylethanamine
CID 116789196
N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine
CID 65025247
2,2-difluoro-2-phenyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 116788992
2-[[(2,2-difluoro-2-phenylethyl)amino]methyl]phenol
CID 114332065
N-[(3-chlorophenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 63452100
N-[[3-(1,1-difluoropropyl)phenyl]methyl]-2,2-difluorobutan-1-amine
CID 163372499
1-(4-chlorophenyl)-2-[(3-chlorophenyl)methylamino]-1-phenylethanol;hydrochloride
CID 75176308
N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine
CID 65024541
1-[3-(chloromethyl)phenyl]-N-[(2,3-difluorophenyl)methyl]methanamine
CID 65024863
N-[2-(3,5-difluorophenyl)ethyl]-2,2-difluoro-2-phenylethanamine
CID 116789040
4-(chloromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 65025403
2,2-difluoro-2-phenyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 116789344

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine (CID 116790548) is N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine is FC(F)(CNCc1cccc(CCl)c1)c1ccccc1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine?
The InChIKey is WROSUDPXQCTNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N/c17-10-13-5-4-6-14(9-13)11-20-12-16(18,19)15-7-2-1-3-8-15/h1-9,20H,10-12H2.
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine?
N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine has a molecular weight of 295.76 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine is sourced from PubChem (CID 116790548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).