4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol

C10H9ClF5NO2 — CID 171311998

IUPAC4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol
SMILESCOc1cc([C@H](N)C(F)(F)C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C10H9ClF5NO2/c1-19-6-3-4(2-5(11)7(6)18)8(17)9(12,13)10(14,15)16/h2-3,8,18H,17H2,1H3/t8-/m0/s1
InChIKeyJTEJCUHLKVEWIO-QMMMGPOBSA-N
MW305.63 g/mol
LogP3.25
Rot. Bonds3

About 4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol

4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol (PubChem CID 171311998) has the molecular formula C10H9ClF5NO2 and a molecular weight of 305.63 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol
PubChem CID171311998
Molecular FormulaC10H9ClF5NO2
Molecular Weight305.63 g/mol
Exact Mass305.02
IUPAC Name4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol
SMILESCOc1cc([C@H](N)C(F)(F)C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C10H9ClF5NO2/c1-19-6-3-4(2-5(11)7(6)18)8(17)9(12,13)10(14,15)16/h2-3,8,18H,17H2,1H3/t8-/m0/s1
InChIKeyJTEJCUHLKVEWIO-QMMMGPOBSA-N
XLogP3.25
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.63
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-amino-2,2-dimethylpropyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171244763
4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171251487
2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride
CID 171215335
4-[(1R)-1-amino-2-methylbutyl]-2-chloro-6-methoxyphenol
CID 171215377
methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride
CID 171215382
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol
CID 66512189
4-[(1S)-1-amino-2-cyclopropylethyl]-2-chloro-6-methoxyphenol
CID 171234989
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol
CID 171235009
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171265755
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171271429
(1S)-1-(3,4-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 93268532
4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171235008

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol?
The IUPAC name of 4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol (CID 171311998) is 4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol.
What is the SMILES notation for 4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol?
The canonical SMILES for 4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol is COc1cc([C@H](N)C(F)(F)C(F)(F)F)cc(Cl)c1O.
What is the InChIKey of 4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol?
The InChIKey is JTEJCUHLKVEWIO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9ClF5NO2/c1-19-6-3-4(2-5(11)7(6)18)8(17)9(12,13)10(14,15)16/h2-3,8,18H,17H2,1H3/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol?
4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol has a molecular weight of 305.63 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol is sourced from PubChem (CID 171311998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).