(3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine

C9H19F2NO2 — CID 177009454

IUPAC(3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine
SMILESCNCC[C@@H](C[C@H](C)OC)OC(F)F
InChIInChI=1S/C9H19F2NO2/c1-7(13-3)6-8(4-5-12-2)14-9(10)11/h7-9,12H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyZEFJRVQXZQQEKB-YUMQZZPRSA-N
MW211.25 g/mol
LogP1.63
Rot. Bonds8

About (3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine

(3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine (PubChem CID 177009454) has the molecular formula C9H19F2NO2 and a molecular weight of 211.25 g/mol. Its IUPAC name is (3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine.

Molecular Properties

Compound Name(3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine
PubChem CID177009454
Molecular FormulaC9H19F2NO2
Molecular Weight211.25 g/mol
Exact Mass211.14
IUPAC Name(3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine
SMILESCNCC[C@@H](C[C@H](C)OC)OC(F)F
InChIInChI=1S/C9H19F2NO2/c1-7(13-3)6-8(4-5-12-2)14-9(10)11/h7-9,12H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyZEFJRVQXZQQEKB-YUMQZZPRSA-N
XLogP1.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine?
The IUPAC name of (3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine (CID 177009454) is (3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine.
What is the SMILES notation for (3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine?
The canonical SMILES for (3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine is CNCC[C@@H](C[C@H](C)OC)OC(F)F.
What is the InChIKey of (3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine?
The InChIKey is ZEFJRVQXZQQEKB-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H19F2NO2/c1-7(13-3)6-8(4-5-12-2)14-9(10)11/h7-9,12H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of (3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine?
(3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine has a molecular weight of 211.25 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(difluoromethoxy)-5-methoxy-N-methylhexan-1-amine is sourced from PubChem (CID 177009454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).