(1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride

C13H17ClF3NO — CID 171227983

IUPAC(1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@H](N)c1cc(OC)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H16F3NO.ClH/c1-3-4-5-12(17)9-6-10(13(14,15)16)8-11(7-9)18-2;/h3,6-8,12H,1,4-5,17H2,2H3;1H/t12-;/m0./s1
InChIKeyJVQGYWPARPRKEE-YDALLXLXSA-N
MW295.73 g/mol
LogP4.10
Rot. Bonds5

About (1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride

(1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride (PubChem CID 171227983) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is (1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
PubChem CID171227983
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name(1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@H](N)c1cc(OC)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H16F3NO.ClH/c1-3-4-5-12(17)9-6-10(13(14,15)16)8-11(7-9)18-2;/h3,6-8,12H,1,4-5,17H2,2H3;1H/t12-;/m0./s1
InChIKeyJVQGYWPARPRKEE-YDALLXLXSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 54.10
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-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208362
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207433
4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117443815
(1R)-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171199075
(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine
CID 171219154
(S)-cyclopropyl-[3-methoxy-5-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171227973
(R)-cyclopropyl-[3-methoxy-5-(trifluoromethyl)phenyl]methanamine
CID 171208388
(1R)-1-[4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride
CID 171207711
(1R)-1-(3,4,5-trifluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171205839
4-[(1S)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171226153
4-[(1R)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171206579
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride (CID 171227983) is (1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride is C=CCC[C@H](N)c1cc(OC)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride?
The InChIKey is JVQGYWPARPRKEE-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16F3NO.ClH/c1-3-4-5-12(17)9-6-10(13(14,15)16)8-11(7-9)18-2;/h3,6-8,12H,1,4-5,17H2,2H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride?
(1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride has a molecular weight of 295.73 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride is sourced from PubChem (CID 171227983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).