1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine

C13H27FN2 — CID 81107057

IUPAC1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine
SMILESCC1CCCC(CNCCCF)(N(C)C)C1
InChIInChI=1S/C13H27FN2/c1-12-6-4-7-13(10-12,16(2)3)11-15-9-5-8-14/h12,15H,4-11H2,1-3H3
InChIKeyWYBYHGQSSWJTRL-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.45
Rot. Bonds6

About 1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine

1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine (PubChem CID 81107057) has the molecular formula C13H27FN2 and a molecular weight of 230.37 g/mol. Its IUPAC name is 1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine
PubChem CID81107057
Molecular FormulaC13H27FN2
Molecular Weight230.37 g/mol
Exact Mass230.22
IUPAC Name1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine
SMILESCC1CCCC(CNCCCF)(N(C)C)C1
InChIInChI=1S/C13H27FN2/c1-12-6-4-7-13(10-12,16(2)3)11-15-9-5-8-14/h12,15H,4-11H2,1-3H3
InChIKeyWYBYHGQSSWJTRL-UHFFFAOYSA-N
XLogP2.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine?
The IUPAC name of 1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine (CID 81107057) is 1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine is CC1CCCC(CNCCCF)(N(C)C)C1.
What is the InChIKey of 1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine?
The InChIKey is WYBYHGQSSWJTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27FN2/c1-12-6-4-7-13(10-12,16(2)3)11-15-9-5-8-14/h12,15H,4-11H2,1-3H3.
What are the key properties of 1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine?
1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine has a molecular weight of 230.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoropropylamino)methyl]-N,N,3-trimethylcyclohexan-1-amine is sourced from PubChem (CID 81107057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).