(1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol

C9H16F2O — CID 89101071

IUPAC(1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol
SMILESCC(C)[C@@H]1C[C@H](C(F)F)C[C@H]1O
InChIInChI=1S/C9H16F2O/c1-5(2)7-3-6(9(10)11)4-8(7)12/h5-9,12H,3-4H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyHPBRQOXQWHKSJH-BIIVOSGPSA-N
MW178.22 g/mol
LogP2.29
Rot. Bonds2

About (1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol

(1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol (PubChem CID 89101071) has the molecular formula C9H16F2O and a molecular weight of 178.22 g/mol. Its IUPAC name is (1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol
PubChem CID89101071
Molecular FormulaC9H16F2O
Molecular Weight178.22 g/mol
Exact Mass178.12
IUPAC Name(1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol
SMILESCC(C)[C@@H]1C[C@H](C(F)F)C[C@H]1O
InChIInChI=1S/C9H16F2O/c1-5(2)7-3-6(9(10)11)4-8(7)12/h5-9,12H,3-4H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyHPBRQOXQWHKSJH-BIIVOSGPSA-N
XLogP2.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol?
The IUPAC name of (1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol (CID 89101071) is (1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol.
What is the SMILES notation for (1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol?
The canonical SMILES for (1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol is CC(C)[C@@H]1C[C@H](C(F)F)C[C@H]1O.
What is the InChIKey of (1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol?
The InChIKey is HPBRQOXQWHKSJH-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H16F2O/c1-5(2)7-3-6(9(10)11)4-8(7)12/h5-9,12H,3-4H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of (1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol?
(1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol has a molecular weight of 178.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-(difluoromethyl)-2-propan-2-ylcyclopentan-1-ol is sourced from PubChem (CID 89101071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).