5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol

C13H18F3NO — CID 113463320

IUPAC5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol
SMILESCc1ccc(C(C)NC(C)CC(F)(F)F)c(O)c1
InChIInChI=1S/C13H18F3NO/c1-8-4-5-11(12(18)6-8)10(3)17-9(2)7-13(14,15)16/h4-6,9-10,17-18H,7H2,1-3H3
InChIKeyPYVKAOSZCBJJSG-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.69
Rot. Bonds4

About 5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol

5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol (PubChem CID 113463320) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol.

Molecular Properties

Compound Name5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol
PubChem CID113463320
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol
SMILESCc1ccc(C(C)NC(C)CC(F)(F)F)c(O)c1
InChIInChI=1S/C13H18F3NO/c1-8-4-5-11(12(18)6-8)10(3)17-9(2)7-13(14,15)16/h4-6,9-10,17-18H,7H2,1-3H3
InChIKeyPYVKAOSZCBJJSG-UHFFFAOYSA-N
XLogP3.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[1-(6-methylheptan-2-ylamino)ethyl]phenol
CID 43099355
2-[1-(hexan-2-ylamino)ethyl]-5-methylphenol
CID 62196420
2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol
CID 54963614
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
CID 104582413
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
CID 104980904
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
CID 171232014
2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol
CID 79253947
N-[1-(2,4-difluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine
CID 103775814
5-methyl-2-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]phenol
CID 61473528
N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine
CID 104860307
methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate
CID 43452085
methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate
CID 60780541

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol?
The IUPAC name of 5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol (CID 113463320) is 5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol.
What is the SMILES notation for 5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol?
The canonical SMILES for 5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol is Cc1ccc(C(C)NC(C)CC(F)(F)F)c(O)c1.
What is the InChIKey of 5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol?
The InChIKey is PYVKAOSZCBJJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-8-4-5-11(12(18)6-8)10(3)17-9(2)7-13(14,15)16/h4-6,9-10,17-18H,7H2,1-3H3.
What are the key properties of 5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol?
5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol has a molecular weight of 261.29 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol is sourced from PubChem (CID 113463320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).