(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride

C13H18Cl2FNO — CID 171234568

IUPAC(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
SMILESCCOc1c(F)cc([C@@H](N)CC2CC2)cc1Cl.Cl
InChIInChI=1S/C13H17ClFNO.ClH/c1-2-17-13-10(14)6-9(7-11(13)15)12(16)5-8-3-4-8;/h6-8,12H,2-5,16H2,1H3;1H/t12-;/m0./s1
InChIKeyZGPONVOFJVYTAK-YDALLXLXSA-N
MW294.20 g/mol
LogP4.10
Rot. Bonds5

About (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride

(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride (PubChem CID 171234568) has the molecular formula C13H18Cl2FNO and a molecular weight of 294.20 g/mol. Its IUPAC name is (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
PubChem CID171234568
Molecular FormulaC13H18Cl2FNO
Molecular Weight294.20 g/mol
Exact Mass293.07
IUPAC Name(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
SMILESCCOc1c(F)cc([C@@H](N)CC2CC2)cc1Cl.Cl
InChIInChI=1S/C13H17ClFNO.ClH/c1-2-17-13-10(14)6-9(7-11(13)15)12(16)5-8-3-4-8;/h6-8,12H,2-5,16H2,1H3;1H/t12-;/m0./s1
InChIKeyZGPONVOFJVYTAK-YDALLXLXSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine
CID 171234577
(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine
CID 171313975
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171234582
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
CID 171234575
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
CID 171234593
(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171265564
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311983
(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171271254
1-(4-chloro-3-fluorophenyl)-2-cyclopropylethanamine
CID 103693328
(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251339
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171295925
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine
CID 171295923

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride?
The IUPAC name of (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride (CID 171234568) is (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride is CCOc1c(F)cc([C@@H](N)CC2CC2)cc1Cl.Cl.
What is the InChIKey of (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride?
The InChIKey is ZGPONVOFJVYTAK-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17ClFNO.ClH/c1-2-17-13-10(14)6-9(7-11(13)15)12(16)5-8-3-4-8;/h6-8,12H,2-5,16H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride?
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride has a molecular weight of 294.20 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride is sourced from PubChem (CID 171234568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).