4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride

C16H19ClF3NO2 — CID 87855997

IUPAC4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride
SMILESCl.OC1(C(F)(F)F)C=CC(CCNOCc2ccccc2)=CC1
InChIInChI=1S/C16H18F3NO2.ClH/c17-16(18,19)15(21)9-6-13(7-10-15)8-11-20-22-12-14-4-2-1-3-5-14;/h1-7,9,20-21H,8,10-12H2;1H
InChIKeyPUOMERHSICCKFE-UHFFFAOYSA-N
MW349.78 g/mol
LogP3.70
Rot. Bonds6

About 4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride

4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride (PubChem CID 87855997) has the molecular formula C16H19ClF3NO2 and a molecular weight of 349.78 g/mol. Its IUPAC name is 4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride
PubChem CID87855997
Molecular FormulaC16H19ClF3NO2
Molecular Weight349.78 g/mol
Exact Mass349.11
IUPAC Name4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride
SMILESCl.OC1(C(F)(F)F)C=CC(CCNOCc2ccccc2)=CC1
InChIInChI=1S/C16H18F3NO2.ClH/c17-16(18,19)15(21)9-6-13(7-10-15)8-11-20-22-12-14-4-2-1-3-5-14;/h1-7,9,20-21H,8,10-12H2;1H
InChIKeyPUOMERHSICCKFE-UHFFFAOYSA-N
XLogP3.70
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-N-phenylmethoxypropan-1-amine
CID 64974455
1,1,1-trifluoro-2-methyl-3-(phenylmethoxyamino)propan-2-ol
CID 130599420
N-phenylmethoxy-2-[2-[2-(phenylmethoxyamino)ethoxy]ethoxy]ethanamine
CID 10522538
4-(phenylmethoxyamino)butanoic acid;hydrochloride
CID 139029466
2-[2-(phenylmethoxyamino)ethoxy]ethanol
CID 64974239
1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxymethanamine
CID 113341793
2-phenyl-N-(trifluoromethoxy)ethanamine;hydrochloride
CID 87553489
5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid
CID 82710197
benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate
CID 141196202
2-(1H-indol-3-yl)-N-phenylmethoxyethanamine;hydrochloride
CID 158104456
4-bromo-N-phenylmethoxybutan-1-amine
CID 71377323
N-phenylmethoxy-1-piperidin-4-ylmethanamine
CID 82709378

Frequently Asked Questions

What is the IUPAC name of 4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride?
The IUPAC name of 4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride (CID 87855997) is 4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride.
What is the SMILES notation for 4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride?
The canonical SMILES for 4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride is Cl.OC1(C(F)(F)F)C=CC(CCNOCc2ccccc2)=CC1.
What is the InChIKey of 4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride?
The InChIKey is PUOMERHSICCKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2.ClH/c17-16(18,19)15(21)9-6-13(7-10-15)8-11-20-22-12-14-4-2-1-3-5-14;/h1-7,9,20-21H,8,10-12H2;1H.
What are the key properties of 4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride?
4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride has a molecular weight of 349.78 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(phenylmethoxyamino)ethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-ol;hydrochloride is sourced from PubChem (CID 87855997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).