(2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol

C10H20F2O — CID 122598663

IUPAC(2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol
SMILESCCCC[C@@H](C(C)C)[C@H](O)C(F)F
InChIInChI=1S/C10H20F2O/c1-4-5-6-8(7(2)3)9(13)10(11)12/h7-10,13H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyNLWXWQYMPCNGEX-IUCAKERBSA-N
MW194.26 g/mol
LogP3.07
Rot. Bonds6

About (2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol

(2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol (PubChem CID 122598663) has the molecular formula C10H20F2O and a molecular weight of 194.26 g/mol. Its IUPAC name is (2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol.

Molecular Properties

Compound Name(2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol
PubChem CID122598663
Molecular FormulaC10H20F2O
Molecular Weight194.26 g/mol
Exact Mass194.15
IUPAC Name(2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol
SMILESCCCC[C@@H](C(C)C)[C@H](O)C(F)F
InChIInChI=1S/C10H20F2O/c1-4-5-6-8(7(2)3)9(13)10(11)12/h7-10,13H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyNLWXWQYMPCNGEX-IUCAKERBSA-N
XLogP3.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol
CID 155198944
1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol
CID 158827151
3-(3-methylbutan-2-yl)heptan-2-ol
CID 123642848
hexan-2-ol;zirconium
CID 174835617
hexan-2-ol;pentan-2-ol
CID 88680973
2-methyl-3-propan-2-yltetradecane
CID 154298453
benzene;hexan-2-ol
CID 174579547
(2R)-heptan-2-ol
CID 6992611
heptan-2-ol;heptan-3-ol
CID 156500296
N-[(2R)-1-fluoro-3-propan-2-ylheptan-2-yl]acetamide
CID 126694480
2-methylhexane;propane
CID 143695748
5-fluorononane
CID 14113820

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol?
The IUPAC name of (2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol (CID 122598663) is (2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol.
What is the SMILES notation for (2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol?
The canonical SMILES for (2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol is CCCC[C@@H](C(C)C)[C@H](O)C(F)F.
What is the InChIKey of (2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol?
The InChIKey is NLWXWQYMPCNGEX-IUCAKERBSA-N. The full InChI is InChI=1S/C10H20F2O/c1-4-5-6-8(7(2)3)9(13)10(11)12/h7-10,13H,4-6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol?
(2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol has a molecular weight of 194.26 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol is sourced from PubChem (CID 122598663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).