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

C12H14F3N — CID 171206817

IUPAC(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N/c1-8(2)6-11(16)9-4-3-5-10(7-9)12(13,14)15/h3-5,7,11H,1,6,16H2,2H3/t11-/m1/s1
InChIKeyNVGTXGCDSVUSTN-LLVKDONJSA-N
MW229.24 g/mol
LogP3.67
Rot. Bonds3

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

(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine (PubChem CID 171206817) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is (1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
PubChem CID171206817
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N/c1-8(2)6-11(16)9-4-3-5-10(7-9)12(13,14)15/h3-5,7,11H,1,6,16H2,2H3/t11-/m1/s1
InChIKeyNVGTXGCDSVUSTN-LLVKDONJSA-N
XLogP3.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171198597
(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 171210205
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79178039
(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219115
(1S)-1-[3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171226375
(1R)-3-methyl-1-(3-phenylphenyl)but-3-en-1-amine;hydrochloride
CID 171214607
2-propan-2-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64634045
(4S)-4-amino-4-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226401
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171226961
N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 114616278
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585

Frequently Asked Questions

What is the IUPAC name of (1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine?
The IUPAC name of (1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine (CID 171206817) is (1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for (1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for (1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine is C=C(C)C[C@@H](N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine?
The InChIKey is NVGTXGCDSVUSTN-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14F3N/c1-8(2)6-11(16)9-4-3-5-10(7-9)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-(trifluoromethyl)phenyl]but-3-en-1-amine?
(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine has a molecular weight of 229.24 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 171206817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).