1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid

C9H17F3N2O2 — CID 154976708

IUPAC1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESCC1(N)CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N2.C2HF3O2/c1-7(9)4-2-6(8)3-5-7;3-2(4,5)1(6)7/h6H,2-5,8-9H2,1H3;(H,6,7)
InChIKeyBYUZADRPVJCRPP-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.24
Rot. Bonds

About 1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid

1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 154976708) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID154976708
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESCC1(N)CCC(N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N2.C2HF3O2/c1-7(9)4-2-6(8)3-5-7;3-2(4,5)1(6)7/h6H,2-5,8-9H2,1H3;(H,6,7)
InChIKeyBYUZADRPVJCRPP-UHFFFAOYSA-N
XLogP1.24
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid (CID 154976708) is 1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid is CC1(N)CCC(N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is BYUZADRPVJCRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2.C2HF3O2/c1-7(9)4-2-6(8)3-5-7;3-2(4,5)1(6)7/h6H,2-5,8-9H2,1H3;(H,6,7).
What are the key properties of 1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?
1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 242.24 g/mol, XLogP of 1.24, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154976708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).