2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol

C14H27F3N2O2 — CID 70048104

IUPAC2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol
SMILESCNC(CC(F)(F)F)C(O)C(O)C(N)CC1CCCCC1
InChIInChI=1S/C14H27F3N2O2/c1-19-11(8-14(15,16)17)13(21)12(20)10(18)7-9-5-3-2-4-6-9/h9-13,19-21H,2-8,18H2,1H3
InChIKeyYAFNJNFTEWNMKB-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.55
Rot. Bonds7

About 2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol

2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol (PubChem CID 70048104) has the molecular formula C14H27F3N2O2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol.

Molecular Properties

Compound Name2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol
PubChem CID70048104
Molecular FormulaC14H27F3N2O2
Molecular Weight312.38 g/mol
Exact Mass312.20
IUPAC Name2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol
SMILESCNC(CC(F)(F)F)C(O)C(O)C(N)CC1CCCCC1
InChIInChI=1S/C14H27F3N2O2/c1-19-11(8-14(15,16)17)13(21)12(20)10(18)7-9-5-3-2-4-6-9/h9-13,19-21H,2-8,18H2,1H3
InChIKeyYAFNJNFTEWNMKB-UHFFFAOYSA-N
XLogP1.55
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol?
The IUPAC name of 2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol (CID 70048104) is 2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol.
What is the SMILES notation for 2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol?
The canonical SMILES for 2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol is CNC(CC(F)(F)F)C(O)C(O)C(N)CC1CCCCC1.
What is the InChIKey of 2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol?
The InChIKey is YAFNJNFTEWNMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N2O2/c1-19-11(8-14(15,16)17)13(21)12(20)10(18)7-9-5-3-2-4-6-9/h9-13,19-21H,2-8,18H2,1H3.
What are the key properties of 2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol?
2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol has a molecular weight of 312.38 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol is sourced from PubChem (CID 70048104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).