(1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine

C12H16F3NO — CID 163508501

IUPAC(1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine
SMILESC=C[C@@H](NC)C1=CC(C(F)(F)F)CC(OC)=C1
InChIInChI=1S/C12H16F3NO/c1-4-11(16-2)8-5-9(12(13,14)15)7-10(6-8)17-3/h4-6,9,11,16H,1,7H2,2-3H3/t9?,11-/m1/s1
InChIKeyDAQKHFYNHFQGOJ-HCCKASOXSA-N
MW247.26 g/mol
LogP2.80
Rot. Bonds4

About (1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine

(1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine (PubChem CID 163508501) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is (1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name(1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine
PubChem CID163508501
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name(1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine
SMILESC=C[C@@H](NC)C1=CC(C(F)(F)F)CC(OC)=C1
InChIInChI=1S/C12H16F3NO/c1-4-11(16-2)8-5-9(12(13,14)15)7-10(6-8)17-3/h4-6,9,11,16H,1,7H2,2-3H3/t9?,11-/m1/s1
InChIKeyDAQKHFYNHFQGOJ-HCCKASOXSA-N
XLogP2.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(2,2-Difluoroethylamino)methyl]-4-methoxycyclohexa-2,4-dien-1-amine
CID 134333967
ethane;(2E,4Z)-2-ethenyl-5-methoxy-N'-propan-2-yl-4-(trifluoromethyl)hepta-2,4-diene-1,7-diamine
CID 145542647
6-Methyl-5-(trifluoromethoxy)cyclohexa-2,4-dien-1-amine
CID 162574752
5-[3-(Dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 163896764
(2E,4Z)-2-ethenyl-5-methoxy-N'-propan-2-yl-4-(trifluoromethyl)hepta-2,4-diene-1,7-diamine
CID 145542648
1-[4-Methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine
CID 162581065
N-methyl-6-methylidene-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-amine
CID 162592896
1-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 89688710
N-[(2-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-methylpropan-2-amine
CID 146554140
N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine
CID 165142320
(1R)-5-methoxy-N,3-dimethylcyclohexa-2,4-dien-1-amine
CID 167140885
(E)-4-methoxy-N,2-dimethyl-6-methylideneoct-4-en-3-amine
CID 174208388

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine?
The IUPAC name of (1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine (CID 163508501) is (1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for (1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine?
The canonical SMILES for (1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine is C=C[C@@H](NC)C1=CC(C(F)(F)F)CC(OC)=C1.
What is the InChIKey of (1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine?
The InChIKey is DAQKHFYNHFQGOJ-HCCKASOXSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-4-11(16-2)8-5-9(12(13,14)15)7-10(6-8)17-3/h4-6,9,11,16H,1,7H2,2-3H3/t9?,11-/m1/s1.
What are the key properties of (1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine?
(1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine has a molecular weight of 247.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 163508501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).