(1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride

C11H17ClF2N2O — CID 171235352

IUPAC(1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
SMILESCOc1ccc(F)c([C@@H](N)CCCN)c1F.Cl
InChIInChI=1S/C11H16F2N2O.ClH/c1-16-9-5-4-7(12)10(11(9)13)8(15)3-2-6-14;/h4-5,8H,2-3,6,14-15H2,1H3;1H/t8-;/m0./s1
InChIKeyHTPJKMDYBUBHCL-QRPNPIFTSA-N
MW266.72 g/mol
LogP2.13
Rot. Bonds5

About (1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride

(1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride (PubChem CID 171235352) has the molecular formula C11H17ClF2N2O and a molecular weight of 266.72 g/mol. Its IUPAC name is (1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
PubChem CID171235352
Molecular FormulaC11H17ClF2N2O
Molecular Weight266.72 g/mol
Exact Mass266.10
IUPAC Name(1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
SMILESCOc1ccc(F)c([C@@H](N)CCCN)c1F.Cl
InChIInChI=1S/C11H16F2N2O.ClH/c1-16-9-5-4-7(12)10(11(9)13)8(15)3-2-6-14;/h4-5,8H,2-3,6,14-15H2,1H3;1H/t8-;/m0./s1
InChIKeyHTPJKMDYBUBHCL-QRPNPIFTSA-N
XLogP2.13
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine
CID 171215718
(1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride
CID 171235359
(1R)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine
CID 171215725
(1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171215754
(1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride
CID 171235369
(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171229550
(1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine
CID 171205092
1-(2,6-difluoro-3-methoxyphenyl)ethanamine
CID 55272050
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
(2R)-2-amino-2-(2,6-difluoro-3-methoxyphenyl)acetonitrile
CID 130625977
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate
CID 171235397
(1R)-1-(2,6-difluoro-3-methoxyphenyl)prop-2-en-1-amine;hydrochloride
CID 171215724

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride (CID 171235352) is (1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride is COc1ccc(F)c([C@@H](N)CCCN)c1F.Cl.
What is the InChIKey of (1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride?
The InChIKey is HTPJKMDYBUBHCL-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H16F2N2O.ClH/c1-16-9-5-4-7(12)10(11(9)13)8(15)3-2-6-14;/h4-5,8H,2-3,6,14-15H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride?
(1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride has a molecular weight of 266.72 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171235352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).