(1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride

C12H16ClF2NO — CID 171235369

IUPAC(1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(F)c([C@@H](N)CC2CC2)c1F.Cl
InChIInChI=1S/C12H15F2NO.ClH/c1-16-10-5-4-8(13)11(12(10)14)9(15)6-7-2-3-7;/h4-5,7,9H,2-3,6,15H2,1H3;1H/t9-;/m0./s1
InChIKeyIWWJNUAVBFXXQN-FVGYRXGTSA-N
MW263.71 g/mol
LogP3.20
Rot. Bonds4

About (1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride

(1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 171235369) has the molecular formula C12H16ClF2NO and a molecular weight of 263.71 g/mol. Its IUPAC name is (1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride
PubChem CID171235369
Molecular FormulaC12H16ClF2NO
Molecular Weight263.71 g/mol
Exact Mass263.09
IUPAC Name(1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(F)c([C@@H](N)CC2CC2)c1F.Cl
InChIInChI=1S/C12H15F2NO.ClH/c1-16-10-5-4-8(13)11(12(10)14)9(15)6-7-2-3-7;/h4-5,7,9H,2-3,6,15H2,1H3;1H/t9-;/m0./s1
InChIKeyIWWJNUAVBFXXQN-FVGYRXGTSA-N
XLogP3.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.71
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride
CID 171235359
(1R)-2-cyclopropyl-1-(2,6-dimethoxyphenyl)ethanamine;hydrochloride
CID 171201176
(1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171235352
(1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171215754
(1R)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine
CID 171215725
(1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 94248825
2-cyclopropyl-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 112693539
(1R)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine
CID 171215718
(1S)-1-(5-chloro-2-methoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234667
(1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171209353
(1R)-2-cyclopropyl-1-(2-methoxynaphthalen-1-yl)ethanamine;hydrochloride
CID 171212937
1-(2,6-difluoro-3-methoxyphenyl)ethanamine
CID 55272050

Frequently Asked Questions

What is the IUPAC name of (1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of (1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride (CID 171235369) is (1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for (1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for (1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride is COc1ccc(F)c([C@@H](N)CC2CC2)c1F.Cl.
What is the InChIKey of (1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride?
The InChIKey is IWWJNUAVBFXXQN-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H15F2NO.ClH/c1-16-10-5-4-8(13)11(12(10)14)9(15)6-7-2-3-7;/h4-5,7,9H,2-3,6,15H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride?
(1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride has a molecular weight of 263.71 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)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 171235369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).