[[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid

C10H19F3N2O3 — CID 69150619

IUPAC[[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(NCO)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H18N2O.C2HF3O2/c9-5-7-1-3-8(4-2-7)10-6-11;3-2(4,5)1(6)7/h7-8,10-11H,1-6,9H2;(H,6,7)
InChIKeyDKPMJNAKFWCBBX-UHFFFAOYSA-N
MW272.27 g/mol
LogP0.68
Rot. Bonds3

About [[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid

[[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid (PubChem CID 69150619) has the molecular formula C10H19F3N2O3 and a molecular weight of 272.27 g/mol. Its IUPAC name is [[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid
PubChem CID69150619
Molecular FormulaC10H19F3N2O3
Molecular Weight272.27 g/mol
Exact Mass272.13
IUPAC Name[[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(NCO)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H18N2O.C2HF3O2/c9-5-7-1-3-8(4-2-7)10-6-11;3-2(4,5)1(6)7/h7-8,10-11H,1-6,9H2;(H,6,7)
InChIKeyDKPMJNAKFWCBBX-UHFFFAOYSA-N
XLogP0.68
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid (CID 69150619) is [[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid is NCC1CCC(NCO)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is DKPMJNAKFWCBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O.C2HF3O2/c9-5-7-1-3-8(4-2-7)10-6-11;3-2(4,5)1(6)7/h7-8,10-11H,1-6,9H2;(H,6,7).
What are the key properties of [[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid?
[[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 272.27 g/mol, XLogP of 0.68, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(aminomethyl)cyclohexyl]amino]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69150619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).