(4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine

C14H14F4N2O — CID 162584852

IUPAC(4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine
SMILESNC1=N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)CC2OC12
InChIInChI=1S/C14H14F4N2O/c15-10-5-7(2-4-9(10)14(16,17)18)1-3-8-6-11-12(21-11)13(19)20-8/h2,4-5,8,11-12H,1,3,6H2,(H2,19,20)/t8-,11?,12?/m0/s1
InChIKeyRZRDSIUYDDIFQF-RKWZHAFESA-N
MW302.27 g/mol
LogP2.67
Rot. Bonds3

About (4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine

(4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine (PubChem CID 162584852) has the molecular formula C14H14F4N2O and a molecular weight of 302.27 g/mol. Its IUPAC name is (4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine
PubChem CID162584852
Molecular FormulaC14H14F4N2O
Molecular Weight302.27 g/mol
Exact Mass302.10
IUPAC Name(4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine
SMILESNC1=N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)CC2OC12
InChIInChI=1S/C14H14F4N2O/c15-10-5-7(2-4-9(10)14(16,17)18)1-3-8-6-11-12(21-11)13(19)20-8/h2,4-5,8,11-12H,1,3,6H2,(H2,19,20)/t8-,11?,12?/m0/s1
InChIKeyRZRDSIUYDDIFQF-RKWZHAFESA-N
XLogP2.67
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine?
The IUPAC name of (4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine (CID 162584852) is (4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine.
What is the SMILES notation for (4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine?
The canonical SMILES for (4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine is NC1=N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)CC2OC12.
What is the InChIKey of (4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine?
The InChIKey is RZRDSIUYDDIFQF-RKWZHAFESA-N. The full InChI is InChI=1S/C14H14F4N2O/c15-10-5-7(2-4-9(10)14(16,17)18)1-3-8-6-11-12(21-11)13(19)20-8/h2,4-5,8,11-12H,1,3,6H2,(H2,19,20)/t8-,11?,12?/m0/s1.
What are the key properties of (4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine?
(4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine has a molecular weight of 302.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine is sourced from PubChem (CID 162584852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).