3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline

C14H21F2N — CID 177146471

IUPAC3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline
SMILESCCC(F)(F)C[C@H](C)c1cccc(NC)c1C
InChIInChI=1S/C14H21F2N/c1-5-14(15,16)9-10(2)12-7-6-8-13(17-4)11(12)3/h6-8,10,17H,5,9H2,1-4H3/t10-/m0/s1
InChIKeyOUQKLBLGBHNWGU-JTQLQIEISA-N
MW241.32 g/mol
LogP4.58
Rot. Bonds5

About 3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline

3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline (PubChem CID 177146471) has the molecular formula C14H21F2N and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline.

Molecular Properties

Compound Name3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline
PubChem CID177146471
Molecular FormulaC14H21F2N
Molecular Weight241.32 g/mol
Exact Mass241.16
IUPAC Name3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline
SMILESCCC(F)(F)C[C@H](C)c1cccc(NC)c1C
InChIInChI=1S/C14H21F2N/c1-5-14(15,16)9-10(2)12-7-6-8-13(17-4)11(12)3/h6-8,10,17H,5,9H2,1-4H3/t10-/m0/s1
InChIKeyOUQKLBLGBHNWGU-JTQLQIEISA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline?
The IUPAC name of 3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline (CID 177146471) is 3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline.
What is the SMILES notation for 3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline?
The canonical SMILES for 3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline is CCC(F)(F)C[C@H](C)c1cccc(NC)c1C.
What is the InChIKey of 3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline?
The InChIKey is OUQKLBLGBHNWGU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21F2N/c1-5-14(15,16)9-10(2)12-7-6-8-13(17-4)11(12)3/h6-8,10,17H,5,9H2,1-4H3/t10-/m0/s1.
What are the key properties of 3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline?
3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline has a molecular weight of 241.32 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4,4-difluorohexan-2-yl]-N,2-dimethylaniline is sourced from PubChem (CID 177146471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).