(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine

C13H13F6N — CID 171198597

IUPAC(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6N/c1-7(2)3-11(20)8-4-9(12(14,15)16)6-10(5-8)13(17,18)19/h4-6,11H,1,3,20H2,2H3/t11-/m1/s1
InChIKeyKDDFXJRDSSUGHK-LLVKDONJSA-N
MW297.24 g/mol
LogP4.69
Rot. Bonds3

About (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine

(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine (PubChem CID 171198597) has the molecular formula C13H13F6N and a molecular weight of 297.24 g/mol. Its IUPAC name is (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
PubChem CID171198597
Molecular FormulaC13H13F6N
Molecular Weight297.24 g/mol
Exact Mass297.10
IUPAC Name(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6N/c1-7(2)3-11(20)8-4-9(12(14,15)16)6-10(5-8)13(17,18)19/h4-6,11H,1,3,20H2,2H3/t11-/m1/s1
InChIKeyKDDFXJRDSSUGHK-LLVKDONJSA-N
XLogP4.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.69
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)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206817
(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131002323
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
(1R)-1-(3,5-dimethylphenyl)-3-methylbut-3-en-1-amine
CID 131096191
(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
CID 130817353
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171226961
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 142096836
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171218097
(1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine
CID 143923962
4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride
CID 171205077

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine?
The IUPAC name of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine (CID 171198597) is (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine?
The canonical SMILES for (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine is C=C(C)C[C@@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine?
The InChIKey is KDDFXJRDSSUGHK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13F6N/c1-7(2)3-11(20)8-4-9(12(14,15)16)6-10(5-8)13(17,18)19/h4-6,11H,1,3,20H2,2H3/t11-/m1/s1.
What are the key properties of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine?
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine has a molecular weight of 297.24 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine is sourced from PubChem (CID 171198597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).