(3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine

C11H16FNO — CID 89089152

IUPAC(3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine
SMILESCN[C@@H]1COC[C@@H]1C1C=CC(F)=CC1
InChIInChI=1S/C11H16FNO/c1-13-11-7-14-6-10(11)8-2-4-9(12)5-3-8/h2,4-5,8,10-11,13H,3,6-7H2,1H3/t8?,10-,11-/m1/s1
InChIKeyMRVXZWSFBPQJLH-GUJYYOPSSA-N
MW197.25 g/mol
LogP1.65
Rot. Bonds2

About (3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine

(3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine (PubChem CID 89089152) has the molecular formula C11H16FNO and a molecular weight of 197.25 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine
PubChem CID89089152
Molecular FormulaC11H16FNO
Molecular Weight197.25 g/mol
Exact Mass197.12
IUPAC Name(3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine
SMILESCN[C@@H]1COC[C@@H]1C1C=CC(F)=CC1
InChIInChI=1S/C11H16FNO/c1-13-11-7-14-6-10(11)8-2-4-9(12)5-3-8/h2,4-5,8,10-11,13H,3,6-7H2,1H3/t8?,10-,11-/m1/s1
InChIKeyMRVXZWSFBPQJLH-GUJYYOPSSA-N
XLogP1.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine (CID 89089152) is (3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine is CN[C@@H]1COC[C@@H]1C1C=CC(F)=CC1.
What is the InChIKey of (3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine?
The InChIKey is MRVXZWSFBPQJLH-GUJYYOPSSA-N. The full InChI is InChI=1S/C11H16FNO/c1-13-11-7-14-6-10(11)8-2-4-9(12)5-3-8/h2,4-5,8,10-11,13H,3,6-7H2,1H3/t8?,10-,11-/m1/s1.
What are the key properties of (3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine?
(3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine has a molecular weight of 197.25 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methyloxolan-3-amine is sourced from PubChem (CID 89089152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).