2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine

C13H18ClF2N — CID 105424776

IUPAC2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine
SMILESCNCC(F)(F)c1ccc(C(C)(C)C)c(Cl)c1
InChIInChI=1S/C13H18ClF2N/c1-12(2,3)10-6-5-9(7-11(10)14)13(15,16)8-17-4/h5-7,17H,8H2,1-4H3
InChIKeyPKGZUFCFXUSVFM-UHFFFAOYSA-N
MW261.74 g/mol
LogP3.95
Rot. Bonds3

About 2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine

2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine (PubChem CID 105424776) has the molecular formula C13H18ClF2N and a molecular weight of 261.74 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine.

Molecular Properties

Compound Name2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine
PubChem CID105424776
Molecular FormulaC13H18ClF2N
Molecular Weight261.74 g/mol
Exact Mass261.11
IUPAC Name2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine
SMILESCNCC(F)(F)c1ccc(C(C)(C)C)c(Cl)c1
InChIInChI=1S/C13H18ClF2N/c1-12(2,3)10-6-5-9(7-11(10)14)13(15,16)8-17-4/h5-7,17H,8H2,1-4H3
InChIKeyPKGZUFCFXUSVFM-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-ditert-butyl-2-chlorobenzene;methane
CID 161178339
2-(3-bromo-4-chlorophenyl)-2,2-difluoro-N-methylethanamine;hydrochloride
CID 167739763
2-(3-bromo-4-fluorophenyl)-2,2-difluoro-N-methylethanamine
CID 105424473
2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine
CID 105424771
2-(3-chloro-4-methylphenyl)-N,2-dimethylpropan-1-amine
CID 83703366
N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-2-amine
CID 83108581
2-(3-chloro-4-propylphenyl)-2-fluoro-N-methylpropan-1-amine
CID 105424649
3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid
CID 162738261
N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine
CID 83108459
2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-methylpropan-1-ol
CID 117363935
N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]ethanesulfonamide
CID 166376489
2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine
CID 105424576

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine?
The IUPAC name of 2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine (CID 105424776) is 2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine.
What is the SMILES notation for 2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine?
The canonical SMILES for 2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine is CNCC(F)(F)c1ccc(C(C)(C)C)c(Cl)c1.
What is the InChIKey of 2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine?
The InChIKey is PKGZUFCFXUSVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N/c1-12(2,3)10-6-5-9(7-11(10)14)13(15,16)8-17-4/h5-7,17H,8H2,1-4H3.
What are the key properties of 2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine?
2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine has a molecular weight of 261.74 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine is sourced from PubChem (CID 105424776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).