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

C11H13ClF3N — CID 107487799

IUPACN-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine
SMILESFc1ccc(CN(CCCl)CC(F)F)cc1
InChIInChI=1S/C11H13ClF3N/c12-5-6-16(8-11(14)15)7-9-1-3-10(13)4-2-9/h1-4,11H,5-8H2
InChIKeyXPGQQFLCUAFJQJ-UHFFFAOYSA-N
MW251.68 g/mol
LogP3.13
Rot. Bonds6

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

N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine (PubChem CID 107487799) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine
PubChem CID107487799
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC NameN-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine
SMILESFc1ccc(CN(CCCl)CC(F)F)cc1
InChIInChI=1S/C11H13ClF3N/c12-5-6-16(8-11(14)15)7-9-1-3-10(13)4-2-9/h1-4,11H,5-8H2
InChIKeyXPGQQFLCUAFJQJ-UHFFFAOYSA-N
XLogP3.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 53.13
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-methylphenyl)methyl]ethanamine
CID 107487986
N'-(2,2-difluoroethyl)-N'-[(4-fluorophenyl)methyl]ethane-1,2-diamine
CID 107494442
2-chloro-N-ethyl-N-[(4-fluorophenyl)methyl]ethanamine
CID 63387186
N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 63389177
N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine
CID 107487991
N-(2-chloroethyl)-N-[(2,3-difluorophenyl)methyl]-2,2-difluoroethanamine
CID 107488082
N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine
CID 107487930
N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine
CID 107487813
N-(2-chloroethyl)-N-[(2,5-dichlorophenyl)methyl]-2,2-difluoroethanamine
CID 107488031
2-[(4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107484838
N-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine (CID 107487799) is N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine is Fc1ccc(CN(CCCl)CC(F)F)cc1.
What is the InChIKey of N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine?
The InChIKey is XPGQQFLCUAFJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N/c12-5-6-16(8-11(14)15)7-9-1-3-10(13)4-2-9/h1-4,11H,5-8H2.
What are the key properties of N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine?
N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine has a molecular weight of 251.68 g/mol, XLogP of 3.13, 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-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 107487799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).