(2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol

C13H22FNO — CID 167138306

IUPAC(2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol
SMILESCCCN(C1=CC(F)=CC(C)C1)[C@@H](C)CO
InChIInChI=1S/C13H22FNO/c1-4-5-15(11(3)9-16)13-7-10(2)6-12(14)8-13/h6,8,10-11,16H,4-5,7,9H2,1-3H3/t10?,11-/m0/s1
InChIKeySQXQEZHEMVUYAY-DTIOYNMSSA-N
MW227.32 g/mol
LogP2.86
Rot. Bonds5

About (2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol

(2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol (PubChem CID 167138306) has the molecular formula C13H22FNO and a molecular weight of 227.32 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol
PubChem CID167138306
Molecular FormulaC13H22FNO
Molecular Weight227.32 g/mol
Exact Mass227.17
IUPAC Name(2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol
SMILESCCCN(C1=CC(F)=CC(C)C1)[C@@H](C)CO
InChIInChI=1S/C13H22FNO/c1-4-5-15(11(3)9-16)13-7-10(2)6-12(14)8-13/h6,8,10-11,16H,4-5,7,9H2,1-3H3/t10?,11-/m0/s1
InChIKeySQXQEZHEMVUYAY-DTIOYNMSSA-N
XLogP2.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol?
The IUPAC name of (2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol (CID 167138306) is (2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol.
What is the SMILES notation for (2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol?
The canonical SMILES for (2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol is CCCN(C1=CC(F)=CC(C)C1)[C@@H](C)CO.
What is the InChIKey of (2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol?
The InChIKey is SQXQEZHEMVUYAY-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H22FNO/c1-4-5-15(11(3)9-16)13-7-10(2)6-12(14)8-13/h6,8,10-11,16H,4-5,7,9H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol?
(2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol has a molecular weight of 227.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-propylamino]propan-1-ol is sourced from PubChem (CID 167138306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).