(1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride

C12H18ClF2N — CID 171246982

IUPAC(1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride
SMILESCC(C)(C)c1ccc([C@H](N)C(F)F)cc1.Cl
InChIInChI=1S/C12H17F2N.ClH/c1-12(2,3)9-6-4-8(5-7-9)10(15)11(13)14;/h4-7,10-11H,15H2,1-3H3;1H/t10-;/m0./s1
InChIKeyCJBGKYALOWYILA-PPHPATTJSA-N
MW249.73 g/mol
LogP3.67
Rot. Bonds2

About (1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride

(1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride (PubChem CID 171246982) has the molecular formula C12H18ClF2N and a molecular weight of 249.73 g/mol. Its IUPAC name is (1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride
PubChem CID171246982
Molecular FormulaC12H18ClF2N
Molecular Weight249.73 g/mol
Exact Mass249.11
IUPAC Name(1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride
SMILESCC(C)(C)c1ccc([C@H](N)C(F)F)cc1.Cl
InChIInChI=1S/C12H17F2N.ClH/c1-12(2,3)9-6-4-8(5-7-9)10(15)11(13)14;/h4-7,10-11H,15H2,1-3H3;1H/t10-;/m0./s1
InChIKeyCJBGKYALOWYILA-PPHPATTJSA-N
XLogP3.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-tert-butylphenyl)propane-1,2-diamine
CID 20546388
1-(4-tert-butylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103309519
1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene
CID 58671895
(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol
CID 171161092
1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 116945713
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162521
(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 71134587
(1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride
CID 171221389
(2S)-2-amino-2-(4-tert-butylphenyl)ethanol;hydrochloride
CID 135564298
(3R)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171240277
4-[(1R)-1-amino-2,2-difluoroethyl]phenol
CID 130707257
(1S)-1-(4-tert-butylphenyl)butan-1-amine;hydrochloride
CID 50999225

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride?
The IUPAC name of (1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride (CID 171246982) is (1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride is CC(C)(C)c1ccc([C@H](N)C(F)F)cc1.Cl.
What is the InChIKey of (1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride?
The InChIKey is CJBGKYALOWYILA-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17F2N.ClH/c1-12(2,3)9-6-4-8(5-7-9)10(15)11(13)14;/h4-7,10-11H,15H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride?
(1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride has a molecular weight of 249.73 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride is sourced from PubChem (CID 171246982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).