(1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine

C11H12F5N — CID 171311616

IUPAC(1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESCc1cccc(C)c1[C@H](N)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F5N/c1-6-4-3-5-7(2)8(6)9(17)10(12,13)11(14,15)16/h3-5,9H,17H2,1-2H3/t9-/m0/s1
InChIKeyPMZNYWGOMLPVHM-VIFPVBQESA-N
MW253.21 g/mol
LogP3.50
Rot. Bonds2

About (1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine

(1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine (PubChem CID 171311616) has the molecular formula C11H12F5N and a molecular weight of 253.21 g/mol. Its IUPAC name is (1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
PubChem CID171311616
Molecular FormulaC11H12F5N
Molecular Weight253.21 g/mol
Exact Mass253.09
IUPAC Name(1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESCc1cccc(C)c1[C@H](N)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F5N/c1-6-4-3-5-7(2)8(6)9(17)10(12,13)11(14,15)16/h3-5,9H,17H2,1-2H3/t9-/m0/s1
InChIKeyPMZNYWGOMLPVHM-VIFPVBQESA-N
XLogP3.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine 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

(1R)-2,2,3,3,3-pentafluoro-1-(2-methylphenyl)propan-1-amine;hydrochloride
CID 171312531
(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311822
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline
CID 130699502
(1R)-1-(2-bromo-6-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312299
(1S)-2,2,3,3,3-pentafluoro-1-(6-methyl-2-pyridinyl)propan-1-amine
CID 131474367
2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline
CID 130723578
(1R)-2,2,3,3,3-pentafluoro-1-(2-fluoro-6-methoxyphenyl)propan-1-amine;hydrochloride
CID 171312558
(1S)-2,2,3,3,3-pentafluoro-1-(4-methylnaphthalen-1-yl)propan-1-amine
CID 171311782
1-[2-methyl-6-(trifluoromethyl)phenyl]ethanamine
CID 84671370
(1R)-2,2,3,3,3-pentafluoro-1-(2-methyl-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 171312424
1-(2,6-dimethylphenyl)-2-fluoroethanamine
CID 130061517
(2R,3R)-3-amino-3-(2,6-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171262249

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The IUPAC name of (1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine (CID 171311616) is (1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The canonical SMILES for (1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine is Cc1cccc(C)c1[C@H](N)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The InChIKey is PMZNYWGOMLPVHM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12F5N/c1-6-4-3-5-7(2)8(6)9(17)10(12,13)11(14,15)16/h3-5,9H,17H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
(1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine has a molecular weight of 253.21 g/mol, XLogP of 3.50, 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-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine is sourced from PubChem (CID 171311616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).