(2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine

C12H14F3NO — CID 115855316

IUPAC(2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine
SMILESCC1OCCC1C(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NO/c1-6-7(4-5-17-6)12(16)8-2-3-9(13)11(15)10(8)14/h2-3,6-7,12H,4-5,16H2,1H3
InChIKeyDSBUIWWEPDDQPE-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.53
Rot. Bonds2

About (2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine

(2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine (PubChem CID 115855316) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is (2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine.

Molecular Properties

Compound Name(2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine
PubChem CID115855316
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name(2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine
SMILESCC1OCCC1C(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NO/c1-6-7(4-5-17-6)12(16)8-2-3-9(13)11(15)10(8)14/h2-3,6-7,12H,4-5,16H2,1H3
InChIKeyDSBUIWWEPDDQPE-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-fluorophenyl)-(2-methyloxolan-3-yl)methanamine
CID 105011945
(2-methylcyclopropyl)-(2,3,4-trifluorophenyl)methanamine
CID 65422564
(2-chloro-5-fluorophenyl)-(2-methyloxolan-3-yl)methanamine
CID 105397164
(4-fluorophenyl)-(2-methyloxolan-3-yl)methanamine
CID 79757879
(4-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanamine
CID 62965487
(R)-oxan-4-yl-(2,3,4-trifluorophenyl)methanamine
CID 171248262
(2-chlorophenyl)-(2-methyloxolan-3-yl)methanamine
CID 115801573
(2,3-dichlorophenyl)-(2-methyloxolan-3-yl)methanamine
CID 115851414
(2-methyloxolan-3-yl)-(4-methyl-3-pyridinyl)methanamine
CID 105006588
(R)-cyclopentyl-(2,3,4-trifluorophenyl)methanamine;hydrochloride
CID 171205794
cycloheptyl-(2,3,4-trifluorophenyl)methanamine
CID 65399083
(3,5-dimethylphenyl)-(2-methyloxolan-3-yl)methanamine
CID 115797335

Frequently Asked Questions

What is the IUPAC name of (2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine?
The IUPAC name of (2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine (CID 115855316) is (2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine.
What is the SMILES notation for (2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine?
The canonical SMILES for (2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine is CC1OCCC1C(N)c1ccc(F)c(F)c1F.
What is the InChIKey of (2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine?
The InChIKey is DSBUIWWEPDDQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-6-7(4-5-17-6)12(16)8-2-3-9(13)11(15)10(8)14/h2-3,6-7,12H,4-5,16H2,1H3.
What are the key properties of (2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine?
(2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine has a molecular weight of 245.24 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxolan-3-yl)-(2,3,4-trifluorophenyl)methanamine is sourced from PubChem (CID 115855316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).