(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine

C12H14F3NO — CID 171210205

IUPAC(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO/c1-8(2)6-11(16)9-4-3-5-10(7-9)17-12(13,14)15/h3-5,7,11H,1,6,16H2,2H3/t11-/m1/s1
InChIKeyPWWSGKGNEQCEKK-LLVKDONJSA-N
MW245.24 g/mol
LogP3.55
Rot. Bonds4

About (1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine

(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine (PubChem CID 171210205) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is (1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
PubChem CID171210205
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO/c1-8(2)6-11(16)9-4-3-5-10(7-9)17-12(13,14)15/h3-5,7,11H,1,6,16H2,2H3/t11-/m1/s1
InChIKeyPWWSGKGNEQCEKK-LLVKDONJSA-N
XLogP3.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.55
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

3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206817
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
2-methyl-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-ol
CID 107104976
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210154
3,4,4-trimethyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 115854063

Frequently Asked Questions

What is the IUPAC name of (1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The IUPAC name of (1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine (CID 171210205) is (1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine.
What is the SMILES notation for (1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The canonical SMILES for (1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine is C=C(C)C[C@@H](N)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The InChIKey is PWWSGKGNEQCEKK-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-8(2)6-11(16)9-4-3-5-10(7-9)17-12(13,14)15/h3-5,7,11H,1,6,16H2,2H3/t11-/m1/s1.
What are the key properties of (1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine?
(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine has a molecular weight of 245.24 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine is sourced from PubChem (CID 171210205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).