(2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride

C16H23ClF5NO2 — CID 86606737

IUPAC(2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride
SMILESC[C@](N)(CO)CCc1ccc(OCCCC(F)(F)C(F)(F)F)cc1.Cl
InChIInChI=1S/C16H22F5NO2.ClH/c1-14(22,11-23)9-7-12-3-5-13(6-4-12)24-10-2-8-15(17,18)16(19,20)21;/h3-6,23H,2,7-11,22H2,1H3;1H/t14-;/m1./s1
InChIKeyBZHUDNXPTGEPLF-PFEQFJNWSA-N
MW391.81 g/mol
LogP4.11
Rot. Bonds9

About (2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride

(2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride (PubChem CID 86606737) has the molecular formula C16H23ClF5NO2 and a molecular weight of 391.81 g/mol. Its IUPAC name is (2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride
PubChem CID86606737
Molecular FormulaC16H23ClF5NO2
Molecular Weight391.81 g/mol
Exact Mass391.13
IUPAC Name(2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride
SMILESC[C@](N)(CO)CCc1ccc(OCCCC(F)(F)C(F)(F)F)cc1.Cl
InChIInChI=1S/C16H22F5NO2.ClH/c1-14(22,11-23)9-7-12-3-5-13(6-4-12)24-10-2-8-15(17,18)16(19,20)21;/h3-6,23H,2,7-11,22H2,1H3;1H/t14-;/m1./s1
InChIKeyBZHUDNXPTGEPLF-PFEQFJNWSA-N
XLogP4.11
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutan-1-ol
CID 59655604
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
2-amino-4-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-methylbutan-1-ol
CID 66768430
tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate
CID 86606738
2-amino-2-methyl-5-(4-propoxyphenoxy)pentan-1-ol
CID 64802925
2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol
CID 174597211
(2R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-methylbutan-1-ol
CID 134817265
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
2-methyl-4-(4-propoxyphenyl)butan-2-amine
CID 98014307
2-amino-4-(4-tert-butylphenoxy)-2-methylbutan-1-ol
CID 64802066
2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol
CID 64807315

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride?
The IUPAC name of (2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride (CID 86606737) is (2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride.
What is the SMILES notation for (2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride?
The canonical SMILES for (2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride is C[C@](N)(CO)CCc1ccc(OCCCC(F)(F)C(F)(F)F)cc1.Cl.
What is the InChIKey of (2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride?
The InChIKey is BZHUDNXPTGEPLF-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H22F5NO2.ClH/c1-14(22,11-23)9-7-12-3-5-13(6-4-12)24-10-2-8-15(17,18)16(19,20)21;/h3-6,23H,2,7-11,22H2,1H3;1H/t14-;/m1./s1.
What are the key properties of (2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride?
(2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride has a molecular weight of 391.81 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride is sourced from PubChem (CID 86606737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).