(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride

C9H10ClF4N — CID 171249742

IUPAC(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride
SMILESCc1ccc(F)c([C@H](N)C(F)F)c1F.Cl
InChIInChI=1S/C9H9F4N.ClH/c1-4-2-3-5(10)6(7(4)11)8(14)9(12)13;/h2-3,8-9H,14H2,1H3;1H/t8-;/m0./s1
InChIKeyQXYXBDDHOKTBLA-QRPNPIFTSA-N
MW243.63 g/mol
LogP2.96
Rot. Bonds2

About (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride

(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride (PubChem CID 171249742) has the molecular formula C9H10ClF4N and a molecular weight of 243.63 g/mol. Its IUPAC name is (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride
PubChem CID171249742
Molecular FormulaC9H10ClF4N
Molecular Weight243.63 g/mol
Exact Mass243.04
IUPAC Name(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride
SMILESCc1ccc(F)c([C@H](N)C(F)F)c1F.Cl
InChIInChI=1S/C9H9F4N.ClH/c1-4-2-3-5(10)6(7(4)11)8(14)9(12)13;/h2-3,8-9H,14H2,1H3;1H/t8-;/m0./s1
InChIKeyQXYXBDDHOKTBLA-QRPNPIFTSA-N
XLogP2.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.63
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(1R)-1-amino-2,2-difluoroethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253959
bis(2,6-difluoro-3-methylphenyl)methanamine
CID 105027229
(1S,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)propan-2-ol
CID 130691397
2-[(1R)-1-amino-2,2-difluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253538
1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 55283283
1-(2,6-difluoro-3-methylphenyl)ethane-1,2-diamine
CID 55272041
(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171248107
(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131531644
1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol
CID 112575615
(2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171209975
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264116
(1S,2R)-2-amino-1-cyclopentyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171264100

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride?
The IUPAC name of (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride (CID 171249742) is (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride is Cc1ccc(F)c([C@H](N)C(F)F)c1F.Cl.
What is the InChIKey of (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride?
The InChIKey is QXYXBDDHOKTBLA-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H9F4N.ClH/c1-4-2-3-5(10)6(7(4)11)8(14)9(12)13;/h2-3,8-9H,14H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride?
(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride has a molecular weight of 243.63 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride is sourced from PubChem (CID 171249742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).