N-butylcyclohexanamine;2,2,2-trifluoroacetic acid

C12H22F3NO2 — CID 174841593

IUPACN-butylcyclohexanamine;2,2,2-trifluoroacetic acid
SMILESCCCCNC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H21N.C2HF3O2/c1-2-3-9-11-10-7-5-4-6-8-10;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3;(H,6,7)
InChIKeyMIOWCWFMIHVOJQ-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.34
Rot. Bonds4

About N-butylcyclohexanamine;2,2,2-trifluoroacetic acid

N-butylcyclohexanamine;2,2,2-trifluoroacetic acid (PubChem CID 174841593) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is N-butylcyclohexanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butylcyclohexanamine;2,2,2-trifluoroacetic acid
PubChem CID174841593
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC NameN-butylcyclohexanamine;2,2,2-trifluoroacetic acid
SMILESCCCCNC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H21N.C2HF3O2/c1-2-3-9-11-10-7-5-4-6-8-10;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3;(H,6,7)
InChIKeyMIOWCWFMIHVOJQ-UHFFFAOYSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.34
H-Bond Donors ≤ 52
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 N-butylcyclohexanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butylcyclohexanamine;2,2,2-trifluoroacetic acid (CID 174841593) is N-butylcyclohexanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butylcyclohexanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butylcyclohexanamine;2,2,2-trifluoroacetic acid is CCCCNC1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butylcyclohexanamine;2,2,2-trifluoroacetic acid?
The InChIKey is MIOWCWFMIHVOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C2HF3O2/c1-2-3-9-11-10-7-5-4-6-8-10;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3;(H,6,7).
What are the key properties of N-butylcyclohexanamine;2,2,2-trifluoroacetic acid?
N-butylcyclohexanamine;2,2,2-trifluoroacetic acid has a molecular weight of 269.31 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylcyclohexanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174841593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).