(4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol

C9H18F3NO — CID 139715696

IUPAC(4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol
SMILESCC(C)[C@H](N)C(O)C(CF)(CF)CF
InChIInChI=1S/C9H18F3NO/c1-6(2)7(13)8(14)9(3-10,4-11)5-12/h6-8,14H,3-5,13H2,1-2H3/t7-,8?/m0/s1
InChIKeyNLELEPHKAPQQKH-JAMMHHFISA-N
MW213.24 g/mol
LogP1.23
Rot. Bonds6

About (4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol

(4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol (PubChem CID 139715696) has the molecular formula C9H18F3NO and a molecular weight of 213.24 g/mol. Its IUPAC name is (4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol.

Molecular Properties

Compound Name(4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol
PubChem CID139715696
Molecular FormulaC9H18F3NO
Molecular Weight213.24 g/mol
Exact Mass213.13
IUPAC Name(4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol
SMILESCC(C)[C@H](N)C(O)C(CF)(CF)CF
InChIInChI=1S/C9H18F3NO/c1-6(2)7(13)8(14)9(3-10,4-11)5-12/h6-8,14H,3-5,13H2,1-2H3/t7-,8?/m0/s1
InChIKeyNLELEPHKAPQQKH-JAMMHHFISA-N
XLogP1.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol?
The IUPAC name of (4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol (CID 139715696) is (4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol.
What is the SMILES notation for (4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol?
The canonical SMILES for (4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol is CC(C)[C@H](N)C(O)C(CF)(CF)CF.
What is the InChIKey of (4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol?
The InChIKey is NLELEPHKAPQQKH-JAMMHHFISA-N. The full InChI is InChI=1S/C9H18F3NO/c1-6(2)7(13)8(14)9(3-10,4-11)5-12/h6-8,14H,3-5,13H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of (4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol?
(4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol has a molecular weight of 213.24 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-fluoro-2,2-bis(fluoromethyl)-5-methylhexan-3-ol is sourced from PubChem (CID 139715696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).