(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride

C12H19ClF2N2 — CID 171229550

IUPAC(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
SMILESCc1ccc(F)c([C@@H](N)CCCCN)c1F.Cl
InChIInChI=1S/C12H18F2N2.ClH/c1-8-5-6-9(13)11(12(8)14)10(16)4-2-3-7-15;/h5-6,10H,2-4,7,15-16H2,1H3;1H/t10-;/m0./s1
InChIKeyQKNNWERSYFHICQ-PPHPATTJSA-N
MW264.75 g/mol
LogP2.82
Rot. Bonds5

About (1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride

(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride (PubChem CID 171229550) has the molecular formula C12H19ClF2N2 and a molecular weight of 264.75 g/mol. Its IUPAC name is (1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
PubChem CID171229550
Molecular FormulaC12H19ClF2N2
Molecular Weight264.75 g/mol
Exact Mass264.12
IUPAC Name(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
SMILESCc1ccc(F)c([C@@H](N)CCCCN)c1F.Cl
InChIInChI=1S/C12H18F2N2.ClH/c1-8-5-6-9(13)11(12(8)14)10(16)4-2-3-7-15;/h5-6,10H,2-4,7,15-16H2,1H3;1H/t10-;/m0./s1
InChIKeyQKNNWERSYFHICQ-PPHPATTJSA-N
XLogP2.82
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride
CID 171229559
1-(2,6-difluoro-3-methylphenyl)hexan-1-amine
CID 115837632
(1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine
CID 171205092
1-(2,6-difluoro-3-methylphenyl)ethane-1,2-diamine
CID 55272041
1-(2,6-difluoro-3-methylphenyl)oct-7-en-1-amine
CID 107011543
(1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205100
(2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171209975
(1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171235352
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954
(1S)-1-(2,6-dimethylphenyl)pentane-1,5-diamine
CID 171223884
(1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
CID 171223924
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257321

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride (CID 171229550) is (1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride is Cc1ccc(F)c([C@@H](N)CCCCN)c1F.Cl.
What is the InChIKey of (1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride?
The InChIKey is QKNNWERSYFHICQ-PPHPATTJSA-N. The full InChI is InChI=1S/C12H18F2N2.ClH/c1-8-5-6-9(13)11(12(8)14)10(16)4-2-3-7-15;/h5-6,10H,2-4,7,15-16H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride?
(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride has a molecular weight of 264.75 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171229550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).