cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid

C8H12F5NO3 — CID 171932044

IUPACcis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid
SMILESN[C@@H]1[C@@H](O)CCCC1(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11F2NO.C2HF3O2/c7-6(8)3-1-2-4(10)5(6)9;3-2(4,5)1(6)7/h4-5,10H,1-3,9H2;(H,6,7)/t4-,5+;/m0./s1
InChIKeyZUKUBTQPAWVXMK-UYXJWNHNSA-N
MW265.18 g/mol
LogP1.13
Rot. Bonds

About cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid

cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 171932044) has the molecular formula C8H12F5NO3 and a molecular weight of 265.18 g/mol. Its IUPAC name is cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID171932044
Molecular FormulaC8H12F5NO3
Molecular Weight265.18 g/mol
Exact Mass265.07
IUPAC Namecis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid
SMILESN[C@@H]1[C@@H](O)CCCC1(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11F2NO.C2HF3O2/c7-6(8)3-1-2-4(10)5(6)9;3-2(4,5)1(6)7/h4-5,10H,1-3,9H2;(H,6,7)/t4-,5+;/m0./s1
InChIKeyZUKUBTQPAWVXMK-UYXJWNHNSA-N
XLogP1.13
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid (CID 171932044) is cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid is N[C@@H]1[C@@H](O)CCCC1(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is ZUKUBTQPAWVXMK-UYXJWNHNSA-N. The full InChI is InChI=1S/C6H11F2NO.C2HF3O2/c7-6(8)3-1-2-4(10)5(6)9;3-2(4,5)1(6)7/h4-5,10H,1-3,9H2;(H,6,7)/t4-,5+;/m0./s1.
What are the key properties of cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid?
cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 265.18 g/mol, XLogP of 1.13, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-amino-3,3-difluorocyclohexan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).