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

US11365191, Example 101
CID 155680915
2-(4-Chlorophenyl)-3-methoxypropan-1-amine
CID 84116590
4-(4-Chlorophenyl)oxan-4-amine
CID 24273947
3-Amino-3-(4-chloro-3-fluorophenyl)propan-1-ol
CID 62387669
3-Amino-2-[(4-chlorophenyl)methyl]propan-1-ol hydrochloride
CID 72155649
3-Amino-2-(4-chlorobenzyl)propan-1-ol
CID 24265034
[4-(4-Chlorophenyl)oxan-4-yl]methanamine hydrochloride
CID 45792280
(4-Chlorophenyl)(oxolan-3-yl)methanamine
CID 61271782
2-(4-Chlorophenyl)-5-methoxypentan-1-amine
CID 79441976
4-[(2-Chloro-4-fluorophenyl)methyl]oxan-4-amine hydrochloride
CID 119056914
3-Amino-2-[(2-chloro-6-fluorophenyl)methyl]propan-1-ol
CID 24265039
N-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine
CID 58458176

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).