2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine

C12H16ClF2N — CID 116790612

IUPAC2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine
SMILESCCC(Cl)CNCC(F)(F)c1ccccc1
InChIInChI=1S/C12H16ClF2N/c1-2-11(13)8-16-9-12(14,15)10-6-4-3-5-7-10/h3-7,11,16H,2,8-9H2,1H3
InChIKeyLHGZJIHPNZIULJ-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.39
Rot. Bonds6

About 2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine

2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine (PubChem CID 116790612) has the molecular formula C12H16ClF2N and a molecular weight of 247.72 g/mol. Its IUPAC name is 2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine.

Molecular Properties

Compound Name2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine
PubChem CID116790612
Molecular FormulaC12H16ClF2N
Molecular Weight247.72 g/mol
Exact Mass247.09
IUPAC Name2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine
SMILESCCC(Cl)CNCC(F)(F)c1ccccc1
InChIInChI=1S/C12H16ClF2N/c1-2-11(13)8-16-9-12(14,15)10-6-4-3-5-7-10/h3-7,11,16H,2,8-9H2,1H3
InChIKeyLHGZJIHPNZIULJ-UHFFFAOYSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.39
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-chloro-N-(2,2-difluoro-2-phenylethyl)-3-ethylpentan-1-amine
CID 106286047
N-(2,2-difluoro-2-phenylethyl)-2-ethylbutan-1-amine
CID 116789342
N-(2,2-difluoro-2-phenylethyl)-2-ethylhexan-1-amine
CID 107820052
3-[(2,2-difluoro-2-phenylethyl)amino]propane-1,2-diol
CID 116789164
2-chloro-N-(4-phenylbutyl)butan-1-amine
CID 114334752
N-(2,2-difluoro-2-phenylethyl)-N',N'-dimethylethane-1,2-diamine
CID 116788792
2,2-difluoro-2-phenyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 116788992
(2,2-difluoro-2-phenylethyl)hydrazine
CID 116788671
N-(2,2-difluoro-2-phenylethyl)-3-methoxypropan-1-amine
CID 116788817
2-[[(2,2-difluoro-2-phenylethyl)amino]methyl]phenol
CID 114332065
2-ethyl-N-(2-methylpropyl)-2-phenylbutan-1-amine
CID 62594549
2,2-difluoro-N-[2-(4-methoxyphenyl)ethyl]-2-phenylethanamine
CID 116788721

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine?
The IUPAC name of 2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine (CID 116790612) is 2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine.
What is the SMILES notation for 2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine?
The canonical SMILES for 2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine is CCC(Cl)CNCC(F)(F)c1ccccc1.
What is the InChIKey of 2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine?
The InChIKey is LHGZJIHPNZIULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2N/c1-2-11(13)8-16-9-12(14,15)10-6-4-3-5-7-10/h3-7,11,16H,2,8-9H2,1H3.
What are the key properties of 2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine?
2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine has a molecular weight of 247.72 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-difluoro-2-phenylethyl)butan-1-amine is sourced from PubChem (CID 116790612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).