2-benzhydryl-3-(chloromethyl)oxane

C19H21ClO — CID 107293034

IUPAC2-benzhydryl-3-(chloromethyl)oxane
SMILESClCC1CCCOC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21ClO/c20-14-17-12-7-13-21-19(17)18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2
InChIKeyYHTDDONYSBEDJC-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.85
Rot. Bonds4

About 2-benzhydryl-3-(chloromethyl)oxane

2-benzhydryl-3-(chloromethyl)oxane (PubChem CID 107293034) has the molecular formula C19H21ClO and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-benzhydryl-3-(chloromethyl)oxane.

Molecular Properties

Compound Name2-benzhydryl-3-(chloromethyl)oxane
PubChem CID107293034
Molecular FormulaC19H21ClO
Molecular Weight300.83 g/mol
Exact Mass300.13
IUPAC Name2-benzhydryl-3-(chloromethyl)oxane
SMILESClCC1CCCOC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21ClO/c20-14-17-12-7-13-21-19(17)18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2
InChIKeyYHTDDONYSBEDJC-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-phenylethyl)oxan-3-yl]methanamine
CID 79368315
3-(chloromethyl)-2-(2-methylphenyl)oxane
CID 79373949
2-[chloro(phenyl)methyl]oxolane
CID 11084790
(2S)-2-[(1S)-1-phenylethyl]oxolane
CID 118374007
N-methyl-1-[2-(2-phenylpropyl)oxan-3-yl]methanamine
CID 79365896
(1S)-N-[2-(oxolan-2-yl)ethyl]-1-phenylethanamine
CID 65163698
(2S)-2-[(1S)-2-methyl-1-phenylpropyl]oxolane
CID 118371657
1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800092
3-(chloromethyl)-2-(3-fluorophenyl)oxane
CID 79373950
3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane
CID 79373159
[(2S,3S)-2-phenyloxan-3-yl]methanamine
CID 51892912
[(1R,2R)-2-(chloromethyl)cyclohexyl]benzene
CID 130762341

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-(chloromethyl)oxane?
The IUPAC name of 2-benzhydryl-3-(chloromethyl)oxane (CID 107293034) is 2-benzhydryl-3-(chloromethyl)oxane.
What is the SMILES notation for 2-benzhydryl-3-(chloromethyl)oxane?
The canonical SMILES for 2-benzhydryl-3-(chloromethyl)oxane is ClCC1CCCOC1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-3-(chloromethyl)oxane?
The InChIKey is YHTDDONYSBEDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO/c20-14-17-12-7-13-21-19(17)18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2.
What are the key properties of 2-benzhydryl-3-(chloromethyl)oxane?
2-benzhydryl-3-(chloromethyl)oxane has a molecular weight of 300.83 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-(chloromethyl)oxane is sourced from PubChem (CID 107293034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).