(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine

C12H13F4N — CID 171207433

IUPAC(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
SMILESC=CCC[C@@H](N)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F4N/c1-2-3-4-11(17)8-5-9(12(14,15)16)7-10(13)6-8/h2,5-7,11H,1,3-4,17H2/t11-/m1/s1
InChIKeyMJXPEJGXRXDSMW-LLVKDONJSA-N
MW247.23 g/mol
LogP3.81
Rot. Bonds4

About (1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine

(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine (PubChem CID 171207433) has the molecular formula C12H13F4N and a molecular weight of 247.23 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
PubChem CID171207433
Molecular FormulaC12H13F4N
Molecular Weight247.23 g/mol
Exact Mass247.10
IUPAC Name(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
SMILESC=CCC[C@@H](N)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F4N/c1-2-3-4-11(17)8-5-9(12(14,15)16)7-10(13)6-8/h2,5-7,11H,1,3-4,17H2/t11-/m1/s1
InChIKeyMJXPEJGXRXDSMW-LLVKDONJSA-N
XLogP3.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 53.81
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

(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171226978
(1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171227983
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 66517668
(1S)-1-(3-bromo-5-fluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171223529
(1R)-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171199075
(1R)-1-(3,4,5-trifluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171205839
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171224083
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207213
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
1-fluoro-3-pent-1-en-3-yl-5-(trifluoromethyl)benzene
CID 118269607

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine?
The IUPAC name of (1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine (CID 171207433) is (1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine.
What is the SMILES notation for (1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine?
The canonical SMILES for (1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine is C=CCC[C@@H](N)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine?
The InChIKey is MJXPEJGXRXDSMW-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13F4N/c1-2-3-4-11(17)8-5-9(12(14,15)16)7-10(13)6-8/h2,5-7,11H,1,3-4,17H2/t11-/m1/s1.
What are the key properties of (1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine?
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine has a molecular weight of 247.23 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine is sourced from PubChem (CID 171207433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).