1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol

C9H17F3N2O — CID 129248192

IUPAC1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol
SMILESNC1CCC(NC(O)CC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)5-8(15)14-7-3-1-6(13)2-4-7/h6-8,14-15H,1-5,13H2
InChIKeyXCIZTBCSSBGCRL-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.12
Rot. Bonds3

About 1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol

1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol (PubChem CID 129248192) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol
PubChem CID129248192
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol
SMILESNC1CCC(NC(O)CC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)5-8(15)14-7-3-1-6(13)2-4-7/h6-8,14-15H,1-5,13H2
InChIKeyXCIZTBCSSBGCRL-UHFFFAOYSA-N
XLogP1.12
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.12
H-Bond Donors ≤ 53
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-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol (CID 129248192) is 1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol is NC1CCC(NC(O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol?
The InChIKey is XCIZTBCSSBGCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c10-9(11,12)5-8(15)14-7-3-1-6(13)2-4-7/h6-8,14-15H,1-5,13H2.
What are the key properties of 1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol?
1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol has a molecular weight of 226.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminocyclohexyl)amino]-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 129248192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).