(3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide

C11H22F2N2O2 — CID 114154244

IUPAC(3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide
SMILESCC(C)C[C@H](CN)CC(=O)NCC(F)(F)CO
InChIInChI=1S/C11H22F2N2O2/c1-8(2)3-9(5-14)4-10(17)15-6-11(12,13)7-16/h8-9,16H,3-7,14H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyOLBWDZJDSLIZBS-VIFPVBQESA-N
MW252.30 g/mol
LogP0.74
Rot. Bonds8

About (3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide

(3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide (PubChem CID 114154244) has the molecular formula C11H22F2N2O2 and a molecular weight of 252.30 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide
PubChem CID114154244
Molecular FormulaC11H22F2N2O2
Molecular Weight252.30 g/mol
Exact Mass252.16
IUPAC Name(3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide
SMILESCC(C)C[C@H](CN)CC(=O)NCC(F)(F)CO
InChIInChI=1S/C11H22F2N2O2/c1-8(2)3-9(5-14)4-10(17)15-6-11(12,13)7-16/h8-9,16H,3-7,14H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyOLBWDZJDSLIZBS-VIFPVBQESA-N
XLogP0.74
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-propylhexanamide
CID 10490109
(4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-propylhexanamide;hydrochloride
CID 22849256
(4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-propylhexanamide
CID 22849257
4-acetamido-2,2-difluoro-3-hydroxy-5-methyl-N-propylhexanamide
CID 54545483
(4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide
CID 87104000
2,2-difluoro-3-hydroxy-4-propan-2-yl-N-propylhexanediamide
CID 88335011
2-(2-fluoroethyl)-N-(2-hydroxyethyl)pentanamide
CID 89973003
N-(2,2-difluoro-3-hydroxypropyl)cyclohexanecarboxamide
CID 104858285
(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(2-methylpropyl)hexanamide
CID 122689494
(3R,4S)-4-amino-N-(2,2-dimethylpropyl)-2,2-difluoro-3-hydroxy-5-methylhexanamide
CID 122689499
(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-methyl-N-(3,3,3-trifluoropropyl)hexanamide
CID 122689629
(3R,4S)-4-amino-N-ethyl-2,2-difluoro-3-hydroxy-5-methylhexanamide
CID 122689642

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide (CID 114154244) is (3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide is CC(C)C[C@H](CN)CC(=O)NCC(F)(F)CO.
What is the InChIKey of (3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide?
The InChIKey is OLBWDZJDSLIZBS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22F2N2O2/c1-8(2)3-9(5-14)4-10(17)15-6-11(12,13)7-16/h8-9,16H,3-7,14H2,1-2H3,(H,15,17)/t9-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide?
(3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide has a molecular weight of 252.30 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide is sourced from PubChem (CID 114154244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).