(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine

C17H29F4NO2 — CID 171594028

IUPAC(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine
SMILESC[C@@H](OCC1CCC(F)(F)CC1)[C@H](N)COC1CCC(F)(F)CC1
InChIInChI=1S/C17H29F4NO2/c1-12(23-10-13-2-6-16(18,19)7-3-13)15(22)11-24-14-4-8-17(20,21)9-5-14/h12-15H,2-11,22H2,1H3/t12-,15-/m1/s1
InChIKeyNMHUSBMKDAIEFY-IUODEOHRSA-N
MW355.42 g/mol
LogP4.14
Rot. Bonds7

About (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine

(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine (PubChem CID 171594028) has the molecular formula C17H29F4NO2 and a molecular weight of 355.42 g/mol. Its IUPAC name is (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine.

Molecular Properties

Compound Name(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine
PubChem CID171594028
Molecular FormulaC17H29F4NO2
Molecular Weight355.42 g/mol
Exact Mass355.21
IUPAC Name(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine
SMILESC[C@@H](OCC1CCC(F)(F)CC1)[C@H](N)COC1CCC(F)(F)CC1
InChIInChI=1S/C17H29F4NO2/c1-12(23-10-13-2-6-16(18,19)7-3-13)15(22)11-24-14-4-8-17(20,21)9-5-14/h12-15H,2-11,22H2,1H3/t12-,15-/m1/s1
InChIKeyNMHUSBMKDAIEFY-IUODEOHRSA-N
XLogP4.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine?
The IUPAC name of (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine (CID 171594028) is (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine.
What is the SMILES notation for (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine?
The canonical SMILES for (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine is C[C@@H](OCC1CCC(F)(F)CC1)[C@H](N)COC1CCC(F)(F)CC1.
What is the InChIKey of (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine?
The InChIKey is NMHUSBMKDAIEFY-IUODEOHRSA-N. The full InChI is InChI=1S/C17H29F4NO2/c1-12(23-10-13-2-6-16(18,19)7-3-13)15(22)11-24-14-4-8-17(20,21)9-5-14/h12-15H,2-11,22H2,1H3/t12-,15-/m1/s1.
What are the key properties of (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine?
(2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine has a molecular weight of 355.42 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine is sourced from PubChem (CID 171594028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).