N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine

C12H16ClF2N — CID 107487986

IUPACN-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CN(CCCl)CC(F)F)cc1
InChIInChI=1S/C12H16ClF2N/c1-10-2-4-11(5-3-10)8-16(7-6-13)9-12(14)15/h2-5,12H,6-9H2,1H3
InChIKeyMMHGPECXXHIFMA-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.30
Rot. Bonds6

About N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine

N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine (PubChem CID 107487986) has the molecular formula C12H16ClF2N and a molecular weight of 247.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine
PubChem CID107487986
Molecular FormulaC12H16ClF2N
Molecular Weight247.72 g/mol
Exact Mass247.09
IUPAC NameN-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CN(CCCl)CC(F)F)cc1
InChIInChI=1S/C12H16ClF2N/c1-10-2-4-11(5-3-10)8-16(7-6-13)9-12(14)15/h2-5,12H,6-9H2,1H3
InChIKeyMMHGPECXXHIFMA-UHFFFAOYSA-N
XLogP3.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.30
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-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine
CID 107487799
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]butan-1-amine
CID 63389176
N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine
CID 107487813
N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine
CID 107487991
N'-(2,2-difluoroethyl)-N'-[(4-fluorophenyl)methyl]ethane-1,2-diamine
CID 107494442
N-(2-chloroethyl)-N-[(2,5-dichlorophenyl)methyl]-2,2-difluoroethanamine
CID 107488031
2-chloro-N-ethyl-N-[(4-fluorophenyl)methyl]ethanamine
CID 63387186
N-(2-chloroethyl)-N-[(2,3-difluorophenyl)methyl]-2,2-difluoroethanamine
CID 107488082
2-[(4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107484838
N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine
CID 107487930
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
N-[(5-bromo-2-pyridinyl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
CID 107487899

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine (CID 107487986) is N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine is Cc1ccc(CN(CCCl)CC(F)F)cc1.
What is the InChIKey of N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine?
The InChIKey is MMHGPECXXHIFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2N/c1-10-2-4-11(5-3-10)8-16(7-6-13)9-12(14)15/h2-5,12H,6-9H2,1H3.
What are the key properties of N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine?
N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine has a molecular weight of 247.72 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 107487986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).