(1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine

C8H12FN — CID 122546328

IUPAC(1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine
SMILESC[C@H](N)[C@@H]1C=CC(F)=CC1
InChIInChI=1S/C8H12FN/c1-6(10)7-2-4-8(9)5-3-7/h2,4-7H,3,10H2,1H3/t6-,7+/m0/s1
InChIKeyVMTBMRFUFIXMKY-NKWVEPMBSA-N
MW141.19 g/mol
LogP1.76
Rot. Bonds1

About (1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine

(1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine (PubChem CID 122546328) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is (1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine
PubChem CID122546328
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name(1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine
SMILESC[C@H](N)[C@@H]1C=CC(F)=CC1
InChIInChI=1S/C8H12FN/c1-6(10)7-2-4-8(9)5-3-7/h2,4-7H,3,10H2,1H3/t6-,7+/m0/s1
InChIKeyVMTBMRFUFIXMKY-NKWVEPMBSA-N
XLogP1.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine?
The IUPAC name of (1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine (CID 122546328) is (1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine.
What is the SMILES notation for (1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine?
The canonical SMILES for (1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine is C[C@H](N)[C@@H]1C=CC(F)=CC1.
What is the InChIKey of (1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine?
The InChIKey is VMTBMRFUFIXMKY-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12FN/c1-6(10)7-2-4-8(9)5-3-7/h2,4-7H,3,10H2,1H3/t6-,7+/m0/s1.
What are the key properties of (1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine?
(1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine has a molecular weight of 141.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethanamine is sourced from PubChem (CID 122546328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).