(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride

C11H14Cl2F3NO2 — CID 171251339

IUPAC(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
SMILESCCOc1c(F)cc([C@H](N)C(F)(F)CO)cc1Cl.Cl
InChIInChI=1S/C11H13ClF3NO2.ClH/c1-2-18-9-7(12)3-6(4-8(9)13)10(16)11(14,15)5-17;/h3-4,10,17H,2,5,16H2,1H3;1H/t10-;/m0./s1
InChIKeyIRDYULPOQPABHN-PPHPATTJSA-N
MW320.14 g/mol
LogP2.93
Rot. Bonds5

About (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride

(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride (PubChem CID 171251339) has the molecular formula C11H14Cl2F3NO2 and a molecular weight of 320.14 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
PubChem CID171251339
Molecular FormulaC11H14Cl2F3NO2
Molecular Weight320.14 g/mol
Exact Mass319.04
IUPAC Name(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
SMILESCCOc1c(F)cc([C@H](N)C(F)(F)CO)cc1Cl.Cl
InChIInChI=1S/C11H13ClF3NO2.ClH/c1-2-18-9-7(12)3-6(4-8(9)13)10(16)11(14,15)5-17;/h3-4,10,17H,2,5,16H2,1H3;1H/t10-;/m0./s1
InChIKeyIRDYULPOQPABHN-PPHPATTJSA-N
XLogP2.93
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
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
(3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171248283
(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
(3R)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol
CID 131480893
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride (CID 171251339) is (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride is CCOc1c(F)cc([C@H](N)C(F)(F)CO)cc1Cl.Cl.
What is the InChIKey of (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride?
The InChIKey is IRDYULPOQPABHN-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13ClF3NO2.ClH/c1-2-18-9-7(12)3-6(4-8(9)13)10(16)11(14,15)5-17;/h3-4,10,17H,2,5,16H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride?
(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride has a molecular weight of 320.14 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride is sourced from PubChem (CID 171251339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).