chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine

C13H20ClF2N — CID 164589400

IUPACchloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine
SMILESCC(C)C(F)(F)c1cccc([C@@H](C)N)c1.CCl
InChIInChI=1S/C12H17F2N.CH3Cl/c1-8(2)12(13,14)11-6-4-5-10(7-11)9(3)15;1-2/h4-9H,15H2,1-3H3;1H3/t9-;/m1./s1
InChIKeyKEOKJVBPSZKYSW-SBSPUUFOSA-N
MW263.76 g/mol
LogP4.31
Rot. Bonds3

About chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine

chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine (PubChem CID 164589400) has the molecular formula C13H20ClF2N and a molecular weight of 263.76 g/mol. Its IUPAC name is chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine.

Molecular Properties

Compound Namechloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine
PubChem CID164589400
Molecular FormulaC13H20ClF2N
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC Namechloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine
SMILESCC(C)C(F)(F)c1cccc([C@@H](C)N)c1.CCl
InChIInChI=1S/C12H17F2N.CH3Cl/c1-8(2)12(13,14)11-6-4-5-10(7-11)9(3)15;1-2/h4-9H,15H2,1-3H3;1H3/t9-;/m1./s1
InChIKeyKEOKJVBPSZKYSW-SBSPUUFOSA-N
XLogP4.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
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

(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
2-amino-2-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanol
CID 116992715
2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine
CID 116992645
1-[3-[cyclopropyl(difluoro)methyl]phenyl]ethanamine
CID 83856289
2-amino-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanol
CID 116992716
2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol
CID 116992734
[2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate
CID 175863162
1-(1,1-difluoro-2-methylpropyl)-3-methoxybenzene
CID 116841485
4-[3-(1,1-difluoro-2-methylpropyl)phenyl]-2-methylbutan-2-amine
CID 116992656
3-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83855998
(1R)-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 170986461
1-(3-propan-2-ylphenyl)ethanamine
CID 63886929

Frequently Asked Questions

What is the IUPAC name of chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine?
The IUPAC name of chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine (CID 164589400) is chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine.
What is the SMILES notation for chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine?
The canonical SMILES for chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine is CC(C)C(F)(F)c1cccc([C@@H](C)N)c1.CCl.
What is the InChIKey of chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine?
The InChIKey is KEOKJVBPSZKYSW-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H17F2N.CH3Cl/c1-8(2)12(13,14)11-6-4-5-10(7-11)9(3)15;1-2/h4-9H,15H2,1-3H3;1H3/t9-;/m1./s1.
What are the key properties of chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine?
chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine has a molecular weight of 263.76 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine is sourced from PubChem (CID 164589400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).