(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride

C12H19ClFN — CID 171241058

IUPAC(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
SMILESCc1cc([C@@H](N)C(C)(C)C)ccc1F.Cl
InChIInChI=1S/C12H18FN.ClH/c1-8-7-9(5-6-10(8)13)11(14)12(2,3)4;/h5-7,11H,14H2,1-4H3;1H/t11-;/m1./s1
InChIKeyGZLFKLTYUWCENR-RFVHGSKJSA-N
MW231.74 g/mol
LogP3.60
Rot. Bonds1

About (1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride

(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride (PubChem CID 171241058) has the molecular formula C12H19ClFN and a molecular weight of 231.74 g/mol. Its IUPAC name is (1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
PubChem CID171241058
Molecular FormulaC12H19ClFN
Molecular Weight231.74 g/mol
Exact Mass231.12
IUPAC Name(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
SMILESCc1cc([C@@H](N)C(C)(C)C)ccc1F.Cl
InChIInChI=1S/C12H18FN.ClH/c1-8-7-9(5-6-10(8)13)11(14)12(2,3)4;/h5-7,11H,14H2,1-4H3;1H/t11-;/m1./s1
InChIKeyGZLFKLTYUWCENR-RFVHGSKJSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.74
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247777
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethanamine;hydrochloride
CID 171247770
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131494275
(1R)-1-(3-chloro-4-fluorophenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171246807
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
(1S)-2-fluoro-1-(4-fluoro-3-methylphenyl)ethanamine;hydrochloride
CID 171204161
4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938269
(1R)-1-(4-chloro-3-fluorophenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171249553
(2S)-2-amino-2-(4-fluoro-3-methylphenyl)ethanol
CID 55278210
1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine
CID 116933519
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
1-(4-fluoro-3-methylphenyl)-N,2,2-trimethylpropan-1-amine
CID 62394130

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride (CID 171241058) is (1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride is Cc1cc([C@@H](N)C(C)(C)C)ccc1F.Cl.
What is the InChIKey of (1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride?
The InChIKey is GZLFKLTYUWCENR-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H18FN.ClH/c1-8-7-9(5-6-10(8)13)11(14)12(2,3)4;/h5-7,11H,14H2,1-4H3;1H/t11-;/m1./s1.
What are the key properties of (1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride?
(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride has a molecular weight of 231.74 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 171241058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).