cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile

C12H12FNO2 — CID 142496656

IUPACcis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile
SMILESCOCOc1cc([C@@H]2C[C@H]2C#N)ccc1F
InChIInChI=1S/C12H12FNO2/c1-15-7-16-12-5-8(2-3-11(12)13)10-4-9(10)6-14/h2-3,5,9-10H,4,7H2,1H3/t9-,10-/m0/s1
InChIKeyKVSAZYDUWBBOQS-UWVGGRQHSA-N
MW221.23 g/mol
LogP2.44
Rot. Bonds4

About cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile

cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile (PubChem CID 142496656) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile
PubChem CID142496656
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Namecis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile
SMILESCOCOc1cc([C@@H]2C[C@H]2C#N)ccc1F
InChIInChI=1S/C12H12FNO2/c1-15-7-16-12-5-8(2-3-11(12)13)10-4-9(10)6-14/h2-3,5,9-10H,4,7H2,1H3/t9-,10-/m0/s1
InChIKeyKVSAZYDUWBBOQS-UWVGGRQHSA-N
XLogP2.44
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile (CID 142496656) is cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile is COCOc1cc([C@@H]2C[C@H]2C#N)ccc1F.
What is the InChIKey of cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is KVSAZYDUWBBOQS-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-15-7-16-12-5-8(2-3-11(12)13)10-4-9(10)6-14/h2-3,5,9-10H,4,7H2,1H3/t9-,10-/m0/s1.
What are the key properties of cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile?
cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 221.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[4-fluoro-3-(methoxymethoxy)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 142496656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).