N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine

C13H19F2N — CID 115405867

IUPACN-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine
SMILESCC(C)(C)c1ccc(CNCC(F)F)cc1
InChIInChI=1S/C13H19F2N/c1-13(2,3)11-6-4-10(5-7-11)8-16-9-12(14)15/h4-7,12,16H,8-9H2,1-3H3
InChIKeyVVWSVQMVAIQJLJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.34
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine

N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine (PubChem CID 115405867) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine
PubChem CID115405867
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine
SMILESCC(C)(C)c1ccc(CNCC(F)F)cc1
InChIInChI=1S/C13H19F2N/c1-13(2,3)11-6-4-10(5-7-11)8-16-9-12(14)15/h4-7,12,16H,8-9H2,1-3H3
InChIKeyVVWSVQMVAIQJLJ-UHFFFAOYSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-1-[(4-tert-butylphenyl)methylamino]propan-2-ol
CID 39244971
N-[(4-tert-butylphenyl)methyl]-2,2-dimethoxyethanamine
CID 44668483
2,2-difluoro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 115406032
1-N-[(4-tert-butylphenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913292
4-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
CID 66090620
4-tert-butyl-N-(2,2-difluoroethyl)aniline
CID 60922267
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
(2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid
CID 166393862
2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol
CID 115406049
1-(4-tert-butylphenyl)-N-iodomethanamine
CID 139343163
N-[(4-tert-butylphenyl)methyl]aniline
CID 15903167
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine (CID 115405867) is N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine is CC(C)(C)c1ccc(CNCC(F)F)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine?
The InChIKey is VVWSVQMVAIQJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N/c1-13(2,3)11-6-4-10(5-7-11)8-16-9-12(14)15/h4-7,12,16H,8-9H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine?
N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine has a molecular weight of 227.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 115405867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).