(1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride

C12H18ClF2NO3 — CID 171312905

IUPAC(1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride
SMILESCOc1cc(OC)c([C@@H](N)CC(F)F)c(OC)c1.Cl
InChIInChI=1S/C12H17F2NO3.ClH/c1-16-7-4-9(17-2)12(10(5-7)18-3)8(15)6-11(13)14;/h4-5,8,11H,6,15H2,1-3H3;1H/t8-;/m0./s1
InChIKeyWLANAWSXSWHEBU-QRPNPIFTSA-N
MW297.73 g/mol
LogP2.79
Rot. Bonds6

About (1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride

(1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride (PubChem CID 171312905) has the molecular formula C12H18ClF2NO3 and a molecular weight of 297.73 g/mol. Its IUPAC name is (1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride
PubChem CID171312905
Molecular FormulaC12H18ClF2NO3
Molecular Weight297.73 g/mol
Exact Mass297.09
IUPAC Name(1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride
SMILESCOc1cc(OC)c([C@@H](N)CC(F)F)c(OC)c1.Cl
InChIInChI=1S/C12H17F2NO3.ClH/c1-16-7-4-9(17-2)12(10(5-7)18-3)8(15)6-11(13)14;/h4-5,8,11H,6,15H2,1-3H3;1H/t8-;/m0./s1
InChIKeyWLANAWSXSWHEBU-QRPNPIFTSA-N
XLogP2.79
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
(1S)-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171201024
(1S)-1-(2,4-dimethoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171312907
(1R)-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171201026
(1R)-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201035
(1R)-2-methyl-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201061
(1R)-1-(2,4,6-trimethoxyphenyl)pentan-1-amine;hydrochloride
CID 171201038
(1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride
CID 171237897
2-methyl-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine
CID 116933123
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butan-1-ol
CID 171201068
methyl (3R)-3-amino-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246661
(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol
CID 171237284

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride?
The IUPAC name of (1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride (CID 171312905) is (1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride is COc1cc(OC)c([C@@H](N)CC(F)F)c(OC)c1.Cl.
What is the InChIKey of (1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride?
The InChIKey is WLANAWSXSWHEBU-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H17F2NO3.ClH/c1-16-7-4-9(17-2)12(10(5-7)18-3)8(15)6-11(13)14;/h4-5,8,11H,6,15H2,1-3H3;1H/t8-;/m0./s1.
What are the key properties of (1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride?
(1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride has a molecular weight of 297.73 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 171312905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).