3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine

C13H25F3N2 — CID 79829180

IUPAC3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine
SMILESCCCN(CC(F)(F)F)C1CCCC(C)(C)C1N
InChIInChI=1S/C13H25F3N2/c1-4-8-18(9-13(14,15)16)10-6-5-7-12(2,3)11(10)17/h10-11H,4-9,17H2,1-3H3
InChIKeyVYUMBRMTGJYSDG-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.17
Rot. Bonds4

About 3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine

3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine (PubChem CID 79829180) has the molecular formula C13H25F3N2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine
PubChem CID79829180
Molecular FormulaC13H25F3N2
Molecular Weight266.35 g/mol
Exact Mass266.20
IUPAC Name3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine
SMILESCCCN(CC(F)(F)F)C1CCCC(C)(C)C1N
InChIInChI=1S/C13H25F3N2/c1-4-8-18(9-13(14,15)16)10-6-5-7-12(2,3)11(10)17/h10-11H,4-9,17H2,1-3H3
InChIKeyVYUMBRMTGJYSDG-UHFFFAOYSA-N
XLogP3.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine?
The IUPAC name of 3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine (CID 79829180) is 3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine?
The canonical SMILES for 3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine is CCCN(CC(F)(F)F)C1CCCC(C)(C)C1N.
What is the InChIKey of 3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine?
The InChIKey is VYUMBRMTGJYSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2/c1-4-8-18(9-13(14,15)16)10-6-5-7-12(2,3)11(10)17/h10-11H,4-9,17H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine?
3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine has a molecular weight of 266.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-N-propyl-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 79829180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).