(2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol

C12H25F2NO — CID 177009944

IUPAC(2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol
SMILESCCC[C@@](CO)(CN(C)C)[C@H](CC)C(F)F
InChIInChI=1S/C12H25F2NO/c1-5-7-12(9-16,8-15(3)4)10(6-2)11(13)14/h10-11,16H,5-9H2,1-4H3/t10-,12+/m1/s1
InChIKeyXCEFVZFYPWYGJC-PWSUYJOCSA-N
MW237.33 g/mol
LogP2.62
Rot. Bonds8

About (2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol

(2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol (PubChem CID 177009944) has the molecular formula C12H25F2NO and a molecular weight of 237.33 g/mol. Its IUPAC name is (2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol.

Molecular Properties

Compound Name(2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol
PubChem CID177009944
Molecular FormulaC12H25F2NO
Molecular Weight237.33 g/mol
Exact Mass237.19
IUPAC Name(2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol
SMILESCCC[C@@](CO)(CN(C)C)[C@H](CC)C(F)F
InChIInChI=1S/C12H25F2NO/c1-5-7-12(9-16,8-15(3)4)10(6-2)11(13)14/h10-11,16H,5-9H2,1-4H3/t10-,12+/m1/s1
InChIKeyXCEFVZFYPWYGJC-PWSUYJOCSA-N
XLogP2.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol?
The IUPAC name of (2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol (CID 177009944) is (2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol.
What is the SMILES notation for (2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol?
The canonical SMILES for (2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol is CCC[C@@](CO)(CN(C)C)[C@H](CC)C(F)F.
What is the InChIKey of (2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol?
The InChIKey is XCEFVZFYPWYGJC-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H25F2NO/c1-5-7-12(9-16,8-15(3)4)10(6-2)11(13)14/h10-11,16H,5-9H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of (2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol?
(2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol has a molecular weight of 237.33 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(difluoromethyl)-2-[(dimethylamino)methyl]-2-propylpentan-1-ol is sourced from PubChem (CID 177009944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).