(R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine

C12H14Cl3NO — CID 171251001

IUPAC(R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine
SMILESN[C@@H](c1cc(Cl)cc(Cl)c1Cl)C1CCOCC1
InChIInChI=1S/C12H14Cl3NO/c13-8-5-9(11(15)10(14)6-8)12(16)7-1-3-17-4-2-7/h5-7,12H,1-4,16H2/t12-/m1/s1
InChIKeyYBXBDYJKHLSWEV-GFCCVEGCSA-N
MW294.61 g/mol
LogP4.07
Rot. Bonds2

About (R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine

(R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine (PubChem CID 171251001) has the molecular formula C12H14Cl3NO and a molecular weight of 294.61 g/mol. Its IUPAC name is (R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine.

Molecular Properties

Compound Name(R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine
PubChem CID171251001
Molecular FormulaC12H14Cl3NO
Molecular Weight294.61 g/mol
Exact Mass293.01
IUPAC Name(R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine
SMILESN[C@@H](c1cc(Cl)cc(Cl)c1Cl)C1CCOCC1
InChIInChI=1S/C12H14Cl3NO/c13-8-5-9(11(15)10(14)6-8)12(16)7-1-3-17-4-2-7/h5-7,12H,1-4,16H2/t12-/m1/s1
InChIKeyYBXBDYJKHLSWEV-GFCCVEGCSA-N
XLogP4.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.61
LogP ≤ 54.07
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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Related Compounds

2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol
CID 171238699
(R)-(2,4-dichlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171250540
2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride
CID 171244368
(R)-(3,5-dichlorophenyl)-(oxan-4-yl)methanamine
CID 131424758
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257336
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638
(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257309
4-[bromo-(2,5-dichlorophenyl)methyl]oxane
CID 62905706
(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171241068
2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride
CID 171217225

Frequently Asked Questions

What is the IUPAC name of (R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine?
The IUPAC name of (R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine (CID 171251001) is (R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine.
What is the SMILES notation for (R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine?
The canonical SMILES for (R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine is N[C@@H](c1cc(Cl)cc(Cl)c1Cl)C1CCOCC1.
What is the InChIKey of (R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine?
The InChIKey is YBXBDYJKHLSWEV-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14Cl3NO/c13-8-5-9(11(15)10(14)6-8)12(16)7-1-3-17-4-2-7/h5-7,12H,1-4,16H2/t12-/m1/s1.
What are the key properties of (R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine?
(R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine has a molecular weight of 294.61 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine is sourced from PubChem (CID 171251001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).