2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine

C11H12F3NO — CID 105005386

IUPAC2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine
SMILESC=C(C)C(N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO/c1-7(2)10(15)8-3-5-9(6-4-8)16-11(12,13)14/h3-6,10H,1,15H2,2H3
InChIKeyDODFZZKYDIWBQY-UHFFFAOYSA-N
MW231.22 g/mol
LogP3.16
Rot. Bonds3

About 2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine

2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine (PubChem CID 105005386) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine
PubChem CID105005386
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine
SMILESC=C(C)C(N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO/c1-7(2)10(15)8-3-5-9(6-4-8)16-11(12,13)14/h3-6,10H,1,15H2,2H3
InChIKeyDODFZZKYDIWBQY-UHFFFAOYSA-N
XLogP3.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 53.16
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

methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348
[3-methyl-1-[4-(trifluoromethoxy)phenyl]but-3-enyl]hydrazine
CID 105319572
(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 66511880
N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 114615991
(R)-(4-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171239714
(2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 86712019
(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240272
3-amino-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
CID 81463053
1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene
CID 70222036
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine?
The IUPAC name of 2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine (CID 105005386) is 2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine.
What is the SMILES notation for 2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine?
The canonical SMILES for 2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine is C=C(C)C(N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine?
The InChIKey is DODFZZKYDIWBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-7(2)10(15)8-3-5-9(6-4-8)16-11(12,13)14/h3-6,10H,1,15H2,2H3.
What are the key properties of 2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine?
2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine has a molecular weight of 231.22 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 105005386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).