(2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine

C11H15F2NO — CID 170204877

IUPAC(2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine
SMILESN[C@H]1CCCO[C@@H]1C1=C(F)CCC(F)=C1
InChIInChI=1S/C11H15F2NO/c12-7-3-4-9(13)8(6-7)11-10(14)2-1-5-15-11/h6,10-11H,1-5,14H2/t10-,11+/m0/s1
InChIKeyQBISOXKXLJIRMB-WDEREUQCSA-N
MW215.24 g/mol
LogP2.36
Rot. Bonds1

About (2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine

(2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine (PubChem CID 170204877) has the molecular formula C11H15F2NO and a molecular weight of 215.24 g/mol. Its IUPAC name is (2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine
PubChem CID170204877
Molecular FormulaC11H15F2NO
Molecular Weight215.24 g/mol
Exact Mass215.11
IUPAC Name(2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine
SMILESN[C@H]1CCCO[C@@H]1C1=C(F)CCC(F)=C1
InChIInChI=1S/C11H15F2NO/c12-7-3-4-9(13)8(6-7)11-10(14)2-1-5-15-11/h6,10-11H,1-5,14H2/t10-,11+/m0/s1
InChIKeyQBISOXKXLJIRMB-WDEREUQCSA-N
XLogP2.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-2-phenyloxan-3-amine
CID 131044940
(2R)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 70310861
(2R,3R)-2-pyridin-4-yloxan-3-amine
CID 124709129
2-(2,5-difluorophenyl)oxan-3-amine
CID 79365961
2-(3-bromo-4-fluorophenyl)oxan-3-amine
CID 79364591
2-(4-bromo-3-fluorophenyl)oxan-3-amine
CID 81441150
2-(4-methylsulfanylphenyl)oxan-3-amine
CID 79364958
2-(3,5-dichlorophenyl)oxan-3-amine
CID 79365419
2-(3,5-dimethylphenyl)oxan-3-amine
CID 79364779
(2S,3R)-2-(4-methylphenyl)oxan-3-amine
CID 95757199
2-thiophen-2-yloxan-3-amine
CID 79365694
2-(4-tert-butylphenyl)oxan-3-amine
CID 79365048

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine?
The IUPAC name of (2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine (CID 170204877) is (2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine?
The canonical SMILES for (2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine is N[C@H]1CCCO[C@@H]1C1=C(F)CCC(F)=C1.
What is the InChIKey of (2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine?
The InChIKey is QBISOXKXLJIRMB-WDEREUQCSA-N. The full InChI is InChI=1S/C11H15F2NO/c12-7-3-4-9(13)8(6-7)11-10(14)2-1-5-15-11/h6,10-11H,1-5,14H2/t10-,11+/m0/s1.
What are the key properties of (2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine?
(2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine has a molecular weight of 215.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,5-difluorocyclohexa-1,5-dien-1-yl)oxan-3-amine is sourced from PubChem (CID 170204877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).