(3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one

C10H19F2NO — CID 161024309

IUPAC(3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one
SMILESCCC[C@](C)(C[C@H](N)C(C)=O)C(F)F
InChIInChI=1S/C10H19F2NO/c1-4-5-10(3,9(11)12)6-8(13)7(2)14/h8-9H,4-6,13H2,1-3H3/t8-,10+/m0/s1
InChIKeyFAPBKDJXXIMGHQ-WCBMZHEXSA-N
MW207.26 g/mol
LogP2.36
Rot. Bonds6

About (3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one

(3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one (PubChem CID 161024309) has the molecular formula C10H19F2NO and a molecular weight of 207.26 g/mol. Its IUPAC name is (3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one
PubChem CID161024309
Molecular FormulaC10H19F2NO
Molecular Weight207.26 g/mol
Exact Mass207.14
IUPAC Name(3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one
SMILESCCC[C@](C)(C[C@H](N)C(C)=O)C(F)F
InChIInChI=1S/C10H19F2NO/c1-4-5-10(3,9(11)12)6-8(13)7(2)14/h8-9H,4-6,13H2,1-3H3/t8-,10+/m0/s1
InChIKeyFAPBKDJXXIMGHQ-WCBMZHEXSA-N
XLogP2.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-(difluoromethyl)-4-methylheptanoic acid
CID 129061110
(4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid
CID 167281606
2-(4-methylheptan-4-yl)propanedioic acid
CID 138593580
2-amino-4-hydroxy-4-propylheptanoic acid
CID 14320933
3-fluoro-3-methylhexan-2-one
CID 157210993
(3S)-3-amino-4-hydroxybutan-2-one
CID 91337493
3-methyl-3-propylhexan-2-ol
CID 20501676
ethyl 2-fluoro-3-hydroxy-3-methylhexanoate
CID 79366281
3-aminooctan-2-one;hydrochloride
CID 13478908
2-amino-5,5-difluoro-4,4-dimethylpentanamide
CID 129050773
3-aminopentan-2-one;methane;pentan-3-imine
CID 162124306
(2S)-2-aminopropanamide;2,2-dimethylpentane
CID 175210028

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one?
The IUPAC name of (3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one (CID 161024309) is (3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one.
What is the SMILES notation for (3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one?
The canonical SMILES for (3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one is CCC[C@](C)(C[C@H](N)C(C)=O)C(F)F.
What is the InChIKey of (3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one?
The InChIKey is FAPBKDJXXIMGHQ-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H19F2NO/c1-4-5-10(3,9(11)12)6-8(13)7(2)14/h8-9H,4-6,13H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of (3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one?
(3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one has a molecular weight of 207.26 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one is sourced from PubChem (CID 161024309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).