(2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine

C12H14F3NO — CID 103301746

IUPAC(2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine
SMILESCC1(C(N)c2cc(F)c(F)cc2F)CCCO1
InChIInChI=1S/C12H14F3NO/c1-12(3-2-4-17-12)11(16)7-5-9(14)10(15)6-8(7)13/h5-6,11H,2-4,16H2,1H3
InChIKeyDYYGBIHENHJHGZ-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.67
Rot. Bonds2

About (2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine

(2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine (PubChem CID 103301746) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is (2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine.

Molecular Properties

Compound Name(2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine
PubChem CID103301746
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name(2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine
SMILESCC1(C(N)c2cc(F)c(F)cc2F)CCCO1
InChIInChI=1S/C12H14F3NO/c1-12(3-2-4-17-12)11(16)7-5-9(14)10(15)6-8(7)13/h5-6,11H,2-4,16H2,1H3
InChIKeyDYYGBIHENHJHGZ-UHFFFAOYSA-N
XLogP2.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine?
The IUPAC name of (2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine (CID 103301746) is (2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine.
What is the SMILES notation for (2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine?
The canonical SMILES for (2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine is CC1(C(N)c2cc(F)c(F)cc2F)CCCO1.
What is the InChIKey of (2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine?
The InChIKey is DYYGBIHENHJHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-12(3-2-4-17-12)11(16)7-5-9(14)10(15)6-8(7)13/h5-6,11H,2-4,16H2,1H3.
What are the key properties of (2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine?
(2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine has a molecular weight of 245.24 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine is sourced from PubChem (CID 103301746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).