(1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid

C13H19F2NO3S — CID 138684438

IUPAC(1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C7H8O3S.C6H11F2N/c1-6-2-4-7(5-3-6)11(8,9)10;7-6(8)3-1-2-5(9)4-6/h2-5H,1H3,(H,8,9,10);5H,1-4,9H2/t;5-/m.0/s1
InChIKeyCCUBROMAXKJYDM-ZSCHJXSPSA-N
MW307.36 g/mol
LogP2.76
Rot. Bonds1

About (1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid

(1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid (PubChem CID 138684438) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is (1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid
PubChem CID138684438
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name(1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C7H8O3S.C6H11F2N/c1-6-2-4-7(5-3-6)11(8,9)10;7-6(8)3-1-2-5(9)4-6/h2-5H,1H3,(H,8,9,10);5H,1-4,9H2/t;5-/m.0/s1
InChIKeyCCUBROMAXKJYDM-ZSCHJXSPSA-N
XLogP2.76
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid
CID 157221593
2-azaspiro[3.3]heptane;4-methylbenzenesulfonic acid
CID 175981563
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
1-azabicyclo[3.2.2]nonan-3-amine;bis(4-methylbenzenesulfonic acid)
CID 22313334
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid?
The IUPAC name of (1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid (CID 138684438) is (1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for (1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for (1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N[C@H]1CCCC(F)(F)C1.
What is the InChIKey of (1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid?
The InChIKey is CCUBROMAXKJYDM-ZSCHJXSPSA-N. The full InChI is InChI=1S/C7H8O3S.C6H11F2N/c1-6-2-4-7(5-3-6)11(8,9)10;7-6(8)3-1-2-5(9)4-6/h2-5H,1H3,(H,8,9,10);5H,1-4,9H2/t;5-/m.0/s1.
What are the key properties of (1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid?
(1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid has a molecular weight of 307.36 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 138684438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).