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

C12H14ClF4NO — CID 171227921

IUPAC(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@H](N)c1ccc(OC(F)(F)F)c(F)c1.Cl
InChIInChI=1S/C12H13F4NO.ClH/c1-2-3-4-10(17)8-5-6-11(9(13)7-8)18-12(14,15)16;/h2,5-7,10H,1,3-4,17H2;1H/t10-;/m0./s1
InChIKeyKBJHEPCUICLKGC-PPHPATTJSA-N
MW299.70 g/mol
LogP4.11
Rot. Bonds5

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

(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride (PubChem CID 171227921) has the molecular formula C12H14ClF4NO and a molecular weight of 299.70 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride
PubChem CID171227921
Molecular FormulaC12H14ClF4NO
Molecular Weight299.70 g/mol
Exact Mass299.07
IUPAC Name(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@H](N)c1ccc(OC(F)(F)F)c(F)c1.Cl
InChIInChI=1S/C12H13F4NO.ClH/c1-2-3-4-10(17)8-5-6-11(9(13)7-8)18-12(14,15)16;/h2,5-7,10H,1,3-4,17H2;1H/t10-;/m0./s1
InChIKeyKBJHEPCUICLKGC-PPHPATTJSA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 54.11
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

(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171227886
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894
(1R)-1-[4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride
CID 171207711
4-[(1S)-1-aminopent-4-enyl]-2-fluorophenol;hydrochloride
CID 171218283
(1R)-1-(3-fluoro-4-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171204371
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
(1R)-1-(3,4,5-trifluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171205839
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
1-(3-bromo-4-fluorophenyl)pent-4-en-1-amine
CID 82808779
(1R)-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171199075
(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171311762
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride (CID 171227921) is (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride is C=CCC[C@H](N)c1ccc(OC(F)(F)F)c(F)c1.Cl.
What is the InChIKey of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride?
The InChIKey is KBJHEPCUICLKGC-PPHPATTJSA-N. The full InChI is InChI=1S/C12H13F4NO.ClH/c1-2-3-4-10(17)8-5-6-11(9(13)7-8)18-12(14,15)16;/h2,5-7,10H,1,3-4,17H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride?
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride has a molecular weight of 299.70 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride is sourced from PubChem (CID 171227921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).