(2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol

C9H17F3N2O — CID 141338815

IUPAC(2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol
SMILESNC1CCC(NC[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)8(15)5-14-7-3-1-6(13)2-4-7/h6-8,14-15H,1-5,13H2/t6?,7?,8-/m0/s1
InChIKeyOEKKEGPLXKVCMD-RRQHEKLDSA-N
MW226.24 g/mol
LogP0.77
Rot. Bonds3

About (2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol

(2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 141338815) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is (2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID141338815
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name(2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol
SMILESNC1CCC(NC[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)8(15)5-14-7-3-1-6(13)2-4-7/h6-8,14-15H,1-5,13H2/t6?,7?,8-/m0/s1
InChIKeyOEKKEGPLXKVCMD-RRQHEKLDSA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol (CID 141338815) is (2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol is NC1CCC(NC[C@H](O)C(F)(F)F)CC1.
What is the InChIKey of (2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is OEKKEGPLXKVCMD-RRQHEKLDSA-N. The full InChI is InChI=1S/C9H17F3N2O/c10-9(11,12)8(15)5-14-7-3-1-6(13)2-4-7/h6-8,14-15H,1-5,13H2/t6?,7?,8-/m0/s1.
What are the key properties of (2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 226.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-aminocyclohexyl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 141338815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).