(2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine

C13H16F3N — CID 11492463

IUPAC(2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine
SMILESC=C[C@H](C)[C@](C)(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N/c1-4-9(2)12(3,17)10-5-7-11(8-6-10)13(14,15)16/h4-9H,1,17H2,2-3H3/t9-,12-/m0/s1
InChIKeyWBMFWJUYCZFQAD-CABZTGNLSA-N
MW243.27 g/mol
LogP3.70
Rot. Bonds3

About (2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine

(2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine (PubChem CID 11492463) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine
PubChem CID11492463
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name(2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine
SMILESC=C[C@H](C)[C@](C)(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N/c1-4-9(2)12(3,17)10-5-7-11(8-6-10)13(14,15)16/h4-9H,1,17H2,2-3H3/t9-,12-/m0/s1
InChIKeyWBMFWJUYCZFQAD-CABZTGNLSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.70
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 (2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine?
The IUPAC name of (2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine (CID 11492463) is (2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine.
What is the SMILES notation for (2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine?
The canonical SMILES for (2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine is C=C[C@H](C)[C@](C)(N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine?
The InChIKey is WBMFWJUYCZFQAD-CABZTGNLSA-N. The full InChI is InChI=1S/C13H16F3N/c1-4-9(2)12(3,17)10-5-7-11(8-6-10)13(14,15)16/h4-9H,1,17H2,2-3H3/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine?
(2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine has a molecular weight of 243.27 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[4-(trifluoromethyl)phenyl]pent-4-en-2-amine is sourced from PubChem (CID 11492463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).