(1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride

C12H12ClF6N — CID 171210234

IUPAC(1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C12H11F6N.ClH/c1-2-3-10(19)8-5-4-7(11(13,14)15)6-9(8)12(16,17)18;/h2,4-6,10H,1,3,19H2;1H/t10-;/m1./s1
InChIKeyREYSOVSLKNIOJT-HNCPQSOCSA-N
MW319.68 g/mol
LogP4.72
Rot. Bonds3

About (1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride

(1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride (PubChem CID 171210234) has the molecular formula C12H12ClF6N and a molecular weight of 319.68 g/mol. Its IUPAC name is (1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
PubChem CID171210234
Molecular FormulaC12H12ClF6N
Molecular Weight319.68 g/mol
Exact Mass319.06
IUPAC Name(1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C12H11F6N.ClH/c1-2-3-10(19)8-5-4-7(11(13,14)15)6-9(8)12(16,17)18;/h2,4-6,10H,1,3,19H2;1H/t10-;/m1./s1
InChIKeyREYSOVSLKNIOJT-HNCPQSOCSA-N
XLogP4.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.68
LogP ≤ 54.72
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-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171209037
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171210217
1-[2-fluoro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016459
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171229179
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171229824
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-2,2-difluoroethanamine;hydrochloride
CID 171249850
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512665
1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016252
3-amino-3-[2,4-bis(trifluoromethyl)phenyl]propanamide
CID 170875789
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride
CID 171218552
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171210265

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride (CID 171210234) is (1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cl.
What is the InChIKey of (1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride?
The InChIKey is REYSOVSLKNIOJT-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H11F6N.ClH/c1-2-3-10(19)8-5-4-7(11(13,14)15)6-9(8)12(16,17)18;/h2,4-6,10H,1,3,19H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride?
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride has a molecular weight of 319.68 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171210234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).