(1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride

C11H16ClF2NO — CID 171235359

IUPAC(1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride
SMILESCCC[C@H](N)c1c(F)ccc(OC)c1F.Cl
InChIInChI=1S/C11H15F2NO.ClH/c1-3-4-8(14)10-7(12)5-6-9(15-2)11(10)13;/h5-6,8H,3-4,14H2,1-2H3;1H/t8-;/m0./s1
InChIKeyNGWVJQKALUWWKX-QRPNPIFTSA-N
MW251.70 g/mol
LogP3.20
Rot. Bonds4

About (1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride

(1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride (PubChem CID 171235359) has the molecular formula C11H16ClF2NO and a molecular weight of 251.70 g/mol. Its IUPAC name is (1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride
PubChem CID171235359
Molecular FormulaC11H16ClF2NO
Molecular Weight251.70 g/mol
Exact Mass251.09
IUPAC Name(1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride
SMILESCCC[C@H](N)c1c(F)ccc(OC)c1F.Cl
InChIInChI=1S/C11H15F2NO.ClH/c1-3-4-8(14)10-7(12)5-6-9(15-2)11(10)13;/h5-6,8H,3-4,14H2,1-2H3;1H/t8-;/m0./s1
InChIKeyNGWVJQKALUWWKX-QRPNPIFTSA-N
XLogP3.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.70
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine
CID 171215725
(1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171235352
(1R)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine
CID 171215718
(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
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate
CID 171235397
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
1-(2,6-difluorophenyl)butan-1-amine;hydrochloride
CID 86262880
(1R)-1-(2,6-difluoro-3-methoxyphenyl)prop-2-en-1-amine;hydrochloride
CID 171215724
ethyl 2-(2,6-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117367196

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride (CID 171235359) is (1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride is CCC[C@H](N)c1c(F)ccc(OC)c1F.Cl.
What is the InChIKey of (1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride?
The InChIKey is NGWVJQKALUWWKX-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H15F2NO.ClH/c1-3-4-8(14)10-7(12)5-6-9(15-2)11(10)13;/h5-6,8H,3-4,14H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride?
(1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride has a molecular weight of 251.70 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171235359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).