(1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine

C12H16FNO — CID 94248825

IUPAC(1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@@H](N)CC2CC2)cc1F
InChIInChI=1S/C12H16FNO/c1-15-12-5-4-9(7-10(12)13)11(14)6-8-2-3-8/h4-5,7-8,11H,2-3,6,14H2,1H3/t11-/m0/s1
InChIKeyWWDXQOFCUGVKRP-NSHDSACASA-N
MW209.26 g/mol
LogP2.63
Rot. Bonds4

About (1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine

(1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 94248825) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is (1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID94248825
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name(1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@@H](N)CC2CC2)cc1F
InChIInChI=1S/C12H16FNO/c1-15-12-5-4-9(7-10(12)13)11(14)6-8-2-3-8/h4-5,7-8,11H,2-3,6,14H2,1H3/t11-/m0/s1
InChIKeyWWDXQOFCUGVKRP-NSHDSACASA-N
XLogP2.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 112693539
(1R)-2-cyclopropyl-1-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 171199341
(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 171220989
1-(4-chloro-3-fluorophenyl)-2-cyclopropylethanamine
CID 103693328
1-[4-(aminomethyl)-3-fluorophenyl]-2-cyclopropylethanamine
CID 150062889
(1S)-3-fluoro-1-(3-fluoro-4-methoxyphenyl)propan-1-amine;hydrochloride
CID 171221010
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 105003671
(1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride
CID 171235369
(1R)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 171199612
(1R)-2-cyclopropyl-1-(2,6-dimethoxyphenyl)ethanamine;hydrochloride
CID 171201176
1-(3-fluoro-4-methoxyphenyl)-2-(3-propan-2-ylpyrrolidin-1-yl)ethanamine
CID 107521976
1-(3-fluoro-4-methoxyphenyl)-2-morpholin-2-ylethanamine
CID 116941576

Frequently Asked Questions

What is the IUPAC name of (1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine (CID 94248825) is (1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine is COc1ccc([C@@H](N)CC2CC2)cc1F.
What is the InChIKey of (1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is WWDXQOFCUGVKRP-NSHDSACASA-N. The full InChI is InChI=1S/C12H16FNO/c1-15-12-5-4-9(7-10(12)13)11(14)6-8-2-3-8/h4-5,7-8,11H,2-3,6,14H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine?
(1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 209.26 g/mol, XLogP of 2.63, 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-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 94248825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).