(Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine

C13H15F4N — CID 70986965

IUPAC(Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine
SMILESC/C=C(\CN)CCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F4N/c1-2-9(8-18)3-4-10-5-11(13(15,16)17)7-12(14)6-10/h2,5-7H,3-4,8,18H2,1H3/b9-2-
InChIKeyLFAJQORRPOKBRO-MBXJOHMKSA-N
MW261.26 g/mol
LogP3.68
Rot. Bonds4

About (Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine

(Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine (PubChem CID 70986965) has the molecular formula C13H15F4N and a molecular weight of 261.26 g/mol. Its IUPAC name is (Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine
PubChem CID70986965
Molecular FormulaC13H15F4N
Molecular Weight261.26 g/mol
Exact Mass261.11
IUPAC Name(Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine
SMILESC/C=C(\CN)CCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F4N/c1-2-9(8-18)3-4-10-5-11(13(15,16)17)7-12(14)6-10/h2,5-7H,3-4,8,18H2,1H3/b9-2-
InChIKeyLFAJQORRPOKBRO-MBXJOHMKSA-N
XLogP3.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine?
The IUPAC name of (Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine (CID 70986965) is (Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine.
What is the SMILES notation for (Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine?
The canonical SMILES for (Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine is C/C=C(\CN)CCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine?
The InChIKey is LFAJQORRPOKBRO-MBXJOHMKSA-N. The full InChI is InChI=1S/C13H15F4N/c1-2-9(8-18)3-4-10-5-11(13(15,16)17)7-12(14)6-10/h2,5-7H,3-4,8,18H2,1H3/b9-2-.
What are the key properties of (Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine?
(Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine has a molecular weight of 261.26 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]but-2-en-1-amine is sourced from PubChem (CID 70986965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).