trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol

C9H13FO2 — CID 143727787

IUPACtrans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\CO)C[C@@H](O)C[C@@H]1F
InChIInChI=1S/C9H13FO2/c1-6-7(2-3-11)4-8(12)5-9(6)10/h2,8-9,11-12H,1,3-5H2/b7-2-/t8-,9+/m1/s1
InChIKeyKCKYXQMFUJDPBU-BSZQFVRZSA-N
MW172.20 g/mol
LogP0.95
Rot. Bonds1

About trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol

trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol (PubChem CID 143727787) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol
PubChem CID143727787
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Nametrans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\CO)C[C@@H](O)C[C@@H]1F
InChIInChI=1S/C9H13FO2/c1-6-7(2-3-11)4-8(12)5-9(6)10/h2,8-9,11-12H,1,3-5H2/b7-2-/t8-,9+/m1/s1
InChIKeyKCKYXQMFUJDPBU-BSZQFVRZSA-N
XLogP0.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol?
The IUPAC name of trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol (CID 143727787) is trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol?
The canonical SMILES for trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol is C=C1/C(=C\CO)C[C@@H](O)C[C@@H]1F.
What is the InChIKey of trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol?
The InChIKey is KCKYXQMFUJDPBU-BSZQFVRZSA-N. The full InChI is InChI=1S/C9H13FO2/c1-6-7(2-3-11)4-8(12)5-9(6)10/h2,8-9,11-12H,1,3-5H2/b7-2-/t8-,9+/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol?
trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol has a molecular weight of 172.20 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-3-fluoro-5-(2-hydroxyethylidene)-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 143727787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).