(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

C11H11Cl2F6NO — CID 171311983

IUPAC(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCCOc1c(F)cc([C@H](N)C(F)(F)C(F)(F)F)cc1Cl.Cl
InChIInChI=1S/C11H10ClF6NO.ClH/c1-2-20-8-6(12)3-5(4-7(8)13)9(19)10(14,15)11(16,17)18;/h3-4,9H,2,19H2,1H3;1H/t9-;/m0./s1
InChIKeyFPAGIAOXLICRFA-FVGYRXGTSA-N
MW358.11 g/mol
LogP4.50
Rot. Bonds4

About (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (PubChem CID 171311983) has the molecular formula C11H11Cl2F6NO and a molecular weight of 358.11 g/mol. Its IUPAC name is (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
PubChem CID171311983
Molecular FormulaC11H11Cl2F6NO
Molecular Weight358.11 g/mol
Exact Mass357.01
IUPAC Name(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCCOc1c(F)cc([C@H](N)C(F)(F)C(F)(F)F)cc1Cl.Cl
InChIInChI=1S/C11H10ClF6NO.ClH/c1-2-20-8-6(12)3-5(4-7(8)13)9(19)10(14,15)11(16,17)18;/h3-4,9H,2,19H2,1H3;1H/t9-;/m0./s1
InChIKeyFPAGIAOXLICRFA-FVGYRXGTSA-N
XLogP4.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251339
(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171271254
ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate
CID 171251326
methyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251325
(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171265564
(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine
CID 171313975
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234568
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
CID 171234593
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine
CID 171234577
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171234582
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
CID 171234575
(1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol
CID 171271259

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (CID 171311983) is (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is CCOc1c(F)cc([C@H](N)C(F)(F)C(F)(F)F)cc1Cl.Cl.
What is the InChIKey of (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The InChIKey is FPAGIAOXLICRFA-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H10ClF6NO.ClH/c1-2-20-8-6(12)3-5(4-7(8)13)9(19)10(14,15)11(16,17)18;/h3-4,9H,2,19H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride has a molecular weight of 358.11 g/mol, XLogP of 4.50, 4 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)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171311983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).