1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine

C10H20F2N2S — CID 129096040

IUPAC1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine
SMILESCC(N)C(F)(F)C1CCC(SCN)CC1
InChIInChI=1S/C10H20F2N2S/c1-7(14)10(11,12)8-2-4-9(5-3-8)15-6-13/h7-9H,2-6,13-14H2,1H3
InChIKeyCCVWFIQTOKATLK-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.18
Rot. Bonds4

About 1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine

1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine (PubChem CID 129096040) has the molecular formula C10H20F2N2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine.

Molecular Properties

Compound Name1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine
PubChem CID129096040
Molecular FormulaC10H20F2N2S
Molecular Weight238.35 g/mol
Exact Mass238.13
IUPAC Name1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine
SMILESCC(N)C(F)(F)C1CCC(SCN)CC1
InChIInChI=1S/C10H20F2N2S/c1-7(14)10(11,12)8-2-4-9(5-3-8)15-6-13/h7-9H,2-6,13-14H2,1H3
InChIKeyCCVWFIQTOKATLK-UHFFFAOYSA-N
XLogP2.18
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine?
The IUPAC name of 1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine (CID 129096040) is 1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine.
What is the SMILES notation for 1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine?
The canonical SMILES for 1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine is CC(N)C(F)(F)C1CCC(SCN)CC1.
What is the InChIKey of 1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine?
The InChIKey is CCVWFIQTOKATLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F2N2S/c1-7(14)10(11,12)8-2-4-9(5-3-8)15-6-13/h7-9H,2-6,13-14H2,1H3.
What are the key properties of 1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine?
1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine has a molecular weight of 238.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethylsulfanyl)cyclohexyl]-1,1-difluoropropan-2-amine is sourced from PubChem (CID 129096040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).