3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine

C18H33F2NO — CID 166960836

IUPAC3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine
SMILESCCCC(CCNCC1CCCO1)CC1CCC(F)CC1F
InChIInChI=1S/C18H33F2NO/c1-2-4-14(8-9-21-13-17-5-3-10-22-17)11-15-6-7-16(19)12-18(15)20/h14-18,21H,2-13H2,1H3
InChIKeyHZBJZLKMFCSIQI-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.43
Rot. Bonds9

About 3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine

3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine (PubChem CID 166960836) has the molecular formula C18H33F2NO and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine.

Molecular Properties

Compound Name3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine
PubChem CID166960836
Molecular FormulaC18H33F2NO
Molecular Weight317.46 g/mol
Exact Mass317.25
IUPAC Name3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine
SMILESCCCC(CCNCC1CCCO1)CC1CCC(F)CC1F
InChIInChI=1S/C18H33F2NO/c1-2-4-14(8-9-21-13-17-5-3-10-22-17)11-15-6-7-16(19)12-18(15)20/h14-18,21H,2-13H2,1H3
InChIKeyHZBJZLKMFCSIQI-UHFFFAOYSA-N
XLogP4.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(oxan-2-ylmethyl)propan-1-amine
CID 13288217
(2R)-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]pentan-1-amine
CID 28619216
2-(2-methylpentoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 103285818
N-butyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54806845
N'-methyl-N-(oxolan-2-ylmethyl)-N'-propylethane-1,2-diamine
CID 62561860
N',N'-dibutyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 62575237
2-cyclohexyl-N-(oxolan-2-ylmethyl)ethanamine
CID 60920753
2-methylsulfanyl-N-(oxolan-2-ylmethyl)ethanamine
CID 60683831
3-ethoxy-N-(oxolan-2-ylmethyl)propan-1-amine
CID 43180080
N-[[2-[2-(oxolan-2-yl)ethyl]cycloheptyl]methyl]propan-1-amine
CID 81025790
2-(oxolan-2-ylmethylsulfanylmethyl)pentane-1-thiol
CID 106497624
N-(oxolan-2-ylmethyl)-2-undecoxyethanamine
CID 22091535

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine?
The IUPAC name of 3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine (CID 166960836) is 3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine.
What is the SMILES notation for 3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine?
The canonical SMILES for 3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine is CCCC(CCNCC1CCCO1)CC1CCC(F)CC1F.
What is the InChIKey of 3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine?
The InChIKey is HZBJZLKMFCSIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2NO/c1-2-4-14(8-9-21-13-17-5-3-10-22-17)11-15-6-7-16(19)12-18(15)20/h14-18,21H,2-13H2,1H3.
What are the key properties of 3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine?
3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine has a molecular weight of 317.46 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorocyclohexyl)methyl]-N-(oxolan-2-ylmethyl)hexan-1-amine is sourced from PubChem (CID 166960836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).