(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol

C10H16FNO — CID 70320951

IUPAC(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol
SMILESCN[C@H](CO)CC1C=CC(F)=CC1
InChIInChI=1S/C10H16FNO/c1-12-10(7-13)6-8-2-4-9(11)5-3-8/h2,4-5,8,10,12-13H,3,6-7H2,1H3/t8?,10-/m0/s1
InChIKeyCATSYTPUFLILGC-HTLJXXAVSA-N
MW185.24 g/mol
LogP1.39
Rot. Bonds4

About (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol

(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol (PubChem CID 70320951) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol.

Molecular Properties

Compound Name(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol
PubChem CID70320951
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol
SMILESCN[C@H](CO)CC1C=CC(F)=CC1
InChIInChI=1S/C10H16FNO/c1-12-10(7-13)6-8-2-4-9(11)5-3-8/h2,4-5,8,10,12-13H,3,6-7H2,1H3/t8?,10-/m0/s1
InChIKeyCATSYTPUFLILGC-HTLJXXAVSA-N
XLogP1.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol?
The IUPAC name of (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol (CID 70320951) is (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol.
What is the SMILES notation for (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol?
The canonical SMILES for (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol is CN[C@H](CO)CC1C=CC(F)=CC1.
What is the InChIKey of (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol?
The InChIKey is CATSYTPUFLILGC-HTLJXXAVSA-N. The full InChI is InChI=1S/C10H16FNO/c1-12-10(7-13)6-8-2-4-9(11)5-3-8/h2,4-5,8,10,12-13H,3,6-7H2,1H3/t8?,10-/m0/s1.
What are the key properties of (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol?
(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol has a molecular weight of 185.24 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol is sourced from PubChem (CID 70320951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).