(1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine

C9H14FN — CID 143020799

IUPAC(1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine
SMILESCN[C@@H](C)C1=CC=C(F)CC1
InChIInChI=1S/C9H14FN/c1-7(11-2)8-3-5-9(10)6-4-8/h3,5,7,11H,4,6H2,1-2H3/t7-/m0/s1
InChIKeyFNOYYVRDBUNWPD-ZETCQYMHSA-N
MW155.22 g/mol
LogP2.17
Rot. Bonds2

About (1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine

(1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine (PubChem CID 143020799) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is (1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name(1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine
PubChem CID143020799
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name(1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine
SMILESCN[C@@H](C)C1=CC=C(F)CC1
InChIInChI=1S/C9H14FN/c1-7(11-2)8-3-5-9(10)6-4-8/h3,5,7,11H,4,6H2,1-2H3/t7-/m0/s1
InChIKeyFNOYYVRDBUNWPD-ZETCQYMHSA-N
XLogP2.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine?
The IUPAC name of (1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine (CID 143020799) is (1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine.
What is the SMILES notation for (1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine?
The canonical SMILES for (1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine is CN[C@@H](C)C1=CC=C(F)CC1.
What is the InChIKey of (1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine?
The InChIKey is FNOYYVRDBUNWPD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14FN/c1-7(11-2)8-3-5-9(10)6-4-8/h3,5,7,11H,4,6H2,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine?
(1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine has a molecular weight of 155.22 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine is sourced from PubChem (CID 143020799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).