3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine

C12H15ClFNO — CID 106468971

IUPAC3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine
SMILESNC1CCOCC1Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO/c13-10-2-1-8(11(14)6-10)5-9-7-16-4-3-12(9)15/h1-2,6,9,12H,3-5,7,15H2
InChIKeyDGHATEBLVJQAMD-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.39
Rot. Bonds2

About 3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine

3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine (PubChem CID 106468971) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine
PubChem CID106468971
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine
SMILESNC1CCOCC1Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO/c13-10-2-1-8(11(14)6-10)5-9-7-16-4-3-12(9)15/h1-2,6,9,12H,3-5,7,15H2
InChIKeyDGHATEBLVJQAMD-UHFFFAOYSA-N
XLogP2.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenyl)methyl]oxan-4-amine;hydrochloride
CID 118991797
(3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol
CID 97169905
1-(4-chloro-2-fluorophenyl)-3-(oxolan-3-yl)propan-2-amine
CID 114856901
4-chloro-1-[(2-chlorocyclohexyl)methyl]-2-fluorobenzene
CID 114857906
3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide
CID 71649230
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide
CID 97169015
(3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
CID 97167854
3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
CID 71648098
(3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine
CID 97166611
4-[(4-chloro-2-fluorophenyl)methyl]thiolan-3-ol
CID 114857897
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene
CID 114857917
2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile
CID 97168922

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine (CID 106468971) is 3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine is NC1CCOCC1Cc1ccc(Cl)cc1F.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine?
The InChIKey is DGHATEBLVJQAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c13-10-2-1-8(11(14)6-10)5-9-7-16-4-3-12(9)15/h1-2,6,9,12H,3-5,7,15H2.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine?
3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine has a molecular weight of 243.71 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine is sourced from PubChem (CID 106468971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).