2-[(5,5,5-trifluoropentylamino)methyl]phenol

C12H16F3NO — CID 115491381

IUPAC2-[(5,5,5-trifluoropentylamino)methyl]phenol
SMILESOc1ccccc1CNCCCCC(F)(F)F
InChIInChI=1S/C12H16F3NO/c13-12(14,15)7-3-4-8-16-9-10-5-1-2-6-11(10)17/h1-2,5-6,16-17H,3-4,7-9H2
InChIKeyKVFXWCWYEHOAKI-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.21
Rot. Bonds6

About 2-[(5,5,5-trifluoropentylamino)methyl]phenol

2-[(5,5,5-trifluoropentylamino)methyl]phenol (PubChem CID 115491381) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-[(5,5,5-trifluoropentylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(5,5,5-trifluoropentylamino)methyl]phenol
PubChem CID115491381
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name2-[(5,5,5-trifluoropentylamino)methyl]phenol
SMILESOc1ccccc1CNCCCCC(F)(F)F
InChIInChI=1S/C12H16F3NO/c13-12(14,15)7-3-4-8-16-9-10-5-1-2-6-11(10)17/h1-2,5-6,16-17H,3-4,7-9H2
InChIKeyKVFXWCWYEHOAKI-UHFFFAOYSA-N
XLogP3.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
CID 113321749
2-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327123
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine
CID 115491458
N-[(2-cyclopropylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491475
2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491524
2-[(3-fluoropropylamino)methyl]phenol
CID 115733014
N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326356
2-[(6-hydroxyhexylamino)methyl]phenol
CID 82678109
5,5,5-trifluoro-N-(quinolin-4-ylmethyl)pentan-1-amine
CID 115491467
methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
CID 115518116
5,5,5-trifluoro-N-[(2-prop-2-enoxyphenyl)methyl]pentan-1-amine
CID 115491359

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5,5-trifluoropentylamino)methyl]phenol?
The IUPAC name of 2-[(5,5,5-trifluoropentylamino)methyl]phenol (CID 115491381) is 2-[(5,5,5-trifluoropentylamino)methyl]phenol.
What is the SMILES notation for 2-[(5,5,5-trifluoropentylamino)methyl]phenol?
The canonical SMILES for 2-[(5,5,5-trifluoropentylamino)methyl]phenol is Oc1ccccc1CNCCCCC(F)(F)F.
What is the InChIKey of 2-[(5,5,5-trifluoropentylamino)methyl]phenol?
The InChIKey is KVFXWCWYEHOAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c13-12(14,15)7-3-4-8-16-9-10-5-1-2-6-11(10)17/h1-2,5-6,16-17H,3-4,7-9H2.
What are the key properties of 2-[(5,5,5-trifluoropentylamino)methyl]phenol?
2-[(5,5,5-trifluoropentylamino)methyl]phenol has a molecular weight of 247.26 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5,5-trifluoropentylamino)methyl]phenol is sourced from PubChem (CID 115491381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).