(1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol

C9H17FO2 — CID 90369024

IUPAC(1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol
SMILESC[C@@H]1C[C@H](C(C)(C)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H17FO2/c1-5-4-6(9(2,3)10)8(12)7(5)11/h5-8,11-12H,4H2,1-3H3/t5-,6+,7+,8-/m1/s1
InChIKeyHCORAAHQPAEJGY-VGRMVHKJSA-N
MW176.23 g/mol
LogP1.11
Rot. Bonds1

About (1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol

(1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol (PubChem CID 90369024) has the molecular formula C9H17FO2 and a molecular weight of 176.23 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol
PubChem CID90369024
Molecular FormulaC9H17FO2
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name(1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol
SMILESC[C@@H]1C[C@H](C(C)(C)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H17FO2/c1-5-4-6(9(2,3)10)8(12)7(5)11/h5-8,11-12H,4H2,1-3H3/t5-,6+,7+,8-/m1/s1
InChIKeyHCORAAHQPAEJGY-VGRMVHKJSA-N
XLogP1.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-4-hexylcyclopentane-1,2-diol
CID 52916276
cis-1-Isopropylcyclopentan-1,2-diol
CID 91999624
(1S,2R,3S,5S)-3-(difluoromethyl)-5-propan-2-ylcyclopentane-1,2-diol
CID 58519635
(1S,2R,3R,5R)-1-(fluoromethyl)-3-(hydroxymethyl)-5-methylcyclopentane-1,2-diol
CID 59796313
(1S,2R,3S,5S)-3-(2-fluoropropan-2-yl)-5-propan-2-ylcyclopentane-1,2-diol
CID 90365848
(1S,2R,3S,5S)-3-(1,1-difluoroethyl)-5-propan-2-ylcyclopentane-1,2-diol
CID 90365851
(1S,2R,3S,5R)-3-(1,1-difluoroethyl)-5-methylcyclopentane-1,2-diol
CID 90368845
4,4-Difluoro-3-methyl-5-propan-2-ylcyclopentane-1,2-diol
CID 118544192
3-Ethyl-2-fluoro-5-propan-2-ylcyclopentan-1-ol
CID 123394681
3-(1,1-Difluoroethyl)-5-ethylcyclopentane-1,2-diol
CID 123656436
3-Fluoro-3-propan-2-ylcyclopentane-1,2-diol
CID 123699960
1,2-Difluoro-3,5-di(propan-2-yl)cyclopentane-1,2-diol
CID 129040629

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol (CID 90369024) is (1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol is C[C@@H]1C[C@H](C(C)(C)F)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol?
The InChIKey is HCORAAHQPAEJGY-VGRMVHKJSA-N. The full InChI is InChI=1S/C9H17FO2/c1-5-4-6(9(2,3)10)8(12)7(5)11/h5-8,11-12H,4H2,1-3H3/t5-,6+,7+,8-/m1/s1.
What are the key properties of (1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol has a molecular weight of 176.23 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-(2-fluoropropan-2-yl)-5-methylcyclopentane-1,2-diol is sourced from PubChem (CID 90369024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).