(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride

C11H13ClF3NO — CID 171227266

IUPAC(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C11H12F3NO.ClH/c1-2-3-10(15)8-4-6-9(7-5-8)16-11(12,13)14;/h2,4-7,10H,1,3,15H2;1H/t10-;/m0./s1
InChIKeyZMUMAOYCKYAMJN-PPHPATTJSA-N
MW267.68 g/mol
LogP3.58
Rot. Bonds4

About (1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride

(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride (PubChem CID 171227266) has the molecular formula C11H13ClF3NO and a molecular weight of 267.68 g/mol. Its IUPAC name is (1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
PubChem CID171227266
Molecular FormulaC11H13ClF3NO
Molecular Weight267.68 g/mol
Exact Mass267.06
IUPAC Name(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C11H12F3NO.ClH/c1-2-3-10(15)8-4-6-9(7-5-8)16-11(12,13)14;/h2,4-7,10H,1,3,15H2;1H/t10-;/m0./s1
InChIKeyZMUMAOYCKYAMJN-PPHPATTJSA-N
XLogP3.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 53.58
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

(1R)-1-[4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride
CID 171207711
(1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride
CID 171214813
(1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
CID 171227274
(2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 86712019
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171216230
2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210124
(1R)-3,3-difluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
CID 171313749
(1S)-3-fluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171227277
(1R)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 103693878
(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride
CID 171230366
4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 104992805
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 171207695

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride (CID 171227266) is (1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride is C=CC[C@H](N)c1ccc(OC(F)(F)F)cc1.Cl.
What is the InChIKey of (1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride?
The InChIKey is ZMUMAOYCKYAMJN-PPHPATTJSA-N. The full InChI is InChI=1S/C11H12F3NO.ClH/c1-2-3-10(15)8-4-6-9(7-5-8)16-11(12,13)14;/h2,4-7,10H,1,3,15H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride?
(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride has a molecular weight of 267.68 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171227266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).