2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride

C10H10Cl2F5NO — CID 171312698

IUPAC2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride
SMILESCc1cc(Cl)cc([C@@H](N)C(F)(F)C(F)(F)F)c1O.Cl
InChIInChI=1S/C10H9ClF5NO.ClH/c1-4-2-5(11)3-6(7(4)18)8(17)9(12,13)10(14,15)16;/h2-3,8,18H,17H2,1H3;1H/t8-;/m1./s1
InChIKeyLSHLEHZDBZXWRV-DDWIOCJRSA-N
MW326.09 g/mol
LogP3.97
Rot. Bonds2

About 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride

2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride (PubChem CID 171312698) has the molecular formula C10H10Cl2F5NO and a molecular weight of 326.09 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride
PubChem CID171312698
Molecular FormulaC10H10Cl2F5NO
Molecular Weight326.09 g/mol
Exact Mass325.01
IUPAC Name2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride
SMILESCc1cc(Cl)cc([C@@H](N)C(F)(F)C(F)(F)F)c1O.Cl
InChIInChI=1S/C10H9ClF5NO.ClH/c1-4-2-5(11)3-6(7(4)18)8(17)9(12,13)10(14,15)16;/h2-3,8,18H,17H2,1H3;1H/t8-;/m1./s1
InChIKeyLSHLEHZDBZXWRV-DDWIOCJRSA-N
XLogP3.97
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.09
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234623
2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214989
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride
CID 171311959
2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171271266
2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234640
2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214986
1-(2,5-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 43248571
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-chlorophenol;hydrochloride
CID 171312352
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride
CID 171312254
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-5-methylphenol;hydrochloride
CID 171312610
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214984
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride (CID 171312698) is 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride is Cc1cc(Cl)cc([C@@H](N)C(F)(F)C(F)(F)F)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride?
The InChIKey is LSHLEHZDBZXWRV-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H9ClF5NO.ClH/c1-4-2-5(11)3-6(7(4)18)8(17)9(12,13)10(14,15)16;/h2-3,8,18H,17H2,1H3;1H/t8-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride?
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride has a molecular weight of 326.09 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171312698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).