(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride

C12H18ClF2N — CID 171209954

IUPAC(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCc1ccc(F)c([C@H](N)CC(C)C)c1F.Cl
InChIInChI=1S/C12H17F2N.ClH/c1-7(2)6-10(15)11-9(13)5-4-8(3)12(11)14;/h4-5,7,10H,6,15H2,1-3H3;1H/t10-;/m1./s1
InChIKeyBBEVYVPFAVYQGL-HNCPQSOCSA-N
MW249.73 g/mol
LogP3.74
Rot. Bonds3

About (1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride

(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171209954) has the molecular formula C12H18ClF2N and a molecular weight of 249.73 g/mol. Its IUPAC name is (1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171209954
Molecular FormulaC12H18ClF2N
Molecular Weight249.73 g/mol
Exact Mass249.11
IUPAC Name(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCc1ccc(F)c([C@H](N)CC(C)C)c1F.Cl
InChIInChI=1S/C12H17F2N.ClH/c1-7(2)6-10(15)11-9(13)5-4-8(3)12(11)14;/h4-5,7,10H,6,15H2,1-3H3;1H/t10-;/m1./s1
InChIKeyBBEVYVPFAVYQGL-HNCPQSOCSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171229290
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209149
(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171208998
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
(2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171209975
1-(2,6-difluoro-3-methylphenyl)ethane-1,2-diamine
CID 55272041
1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 55283283
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171215588
(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171229550
1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine
CID 114977890
(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride
CID 171229559

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride (CID 171209954) is (1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride is Cc1ccc(F)c([C@H](N)CC(C)C)c1F.Cl.
What is the InChIKey of (1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is BBEVYVPFAVYQGL-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H17F2N.ClH/c1-7(2)6-10(15)11-9(13)5-4-8(3)12(11)14;/h4-5,7,10H,6,15H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride?
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 249.73 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171209954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).