(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride

C12H14ClF4N — CID 171226961

IUPAC(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(C(F)(F)F)cc1F.Cl
InChIInChI=1S/C12H13F4N.ClH/c1-7(2)5-11(17)9-4-3-8(6-10(9)13)12(14,15)16;/h3-4,6,11H,1,5,17H2,2H3;1H/t11-;/m0./s1
InChIKeyASMIJIBJBFQXIL-MERQFXBCSA-N
MW283.70 g/mol
LogP4.23
Rot. Bonds3

About (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride

(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride (PubChem CID 171226961) has the molecular formula C12H14ClF4N and a molecular weight of 283.70 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
PubChem CID171226961
Molecular FormulaC12H14ClF4N
Molecular Weight283.70 g/mol
Exact Mass283.08
IUPAC Name(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(C(F)(F)F)cc1F.Cl
InChIInChI=1S/C12H13F4N.ClH/c1-7(2)5-11(17)9-4-3-8(6-10(9)13)12(14,15)16;/h3-4,6,11H,1,5,17H2,2H3;1H/t11-;/m0./s1
InChIKeyASMIJIBJBFQXIL-MERQFXBCSA-N
XLogP4.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 54.23
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

ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
(1R)-2-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 131344633
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207356
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 171207355
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171226937
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171207363
(1R)-3,3-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313739
(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206817
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226925
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171211447
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171198597

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride (CID 171226961) is (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride is C=C(C)C[C@H](N)c1ccc(C(F)(F)F)cc1F.Cl.
What is the InChIKey of (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride?
The InChIKey is ASMIJIBJBFQXIL-MERQFXBCSA-N. The full InChI is InChI=1S/C12H13F4N.ClH/c1-7(2)5-11(17)9-4-3-8(6-10(9)13)12(14,15)16;/h3-4,6,11H,1,5,17H2,2H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride?
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride has a molecular weight of 283.70 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171226961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).