(2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol

C8H12FNO — CID 163870789

IUPAC(2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol
SMILESN[C@H](CO)C1=CC(F)=CCC1
InChIInChI=1S/C8H12FNO/c9-7-3-1-2-6(4-7)8(10)5-11/h3-4,8,11H,1-2,5,10H2/t8-/m1/s1
InChIKeyPKPRZQYQSYWWGU-MRVPVSSYSA-N
MW157.19 g/mol
LogP0.88
Rot. Bonds2

About (2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol

(2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol (PubChem CID 163870789) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol
PubChem CID163870789
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name(2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol
SMILESN[C@H](CO)C1=CC(F)=CCC1
InChIInChI=1S/C8H12FNO/c9-7-3-1-2-6(4-7)8(10)5-11/h3-4,8,11H,1-2,5,10H2/t8-/m1/s1
InChIKeyPKPRZQYQSYWWGU-MRVPVSSYSA-N
XLogP0.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluorocyclohexa-1,3-dien-1-yl)methanamine
CID 129171320
2-amino-2-(2-amino-3-fluorophenyl)ethanol
CID 55283031
(2R)-2-amino-2-(4-amino-2,6-difluorophenyl)ethanol
CID 66514003
(2S)-2-amino-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171204906
ethane;3-fluoro-1-methylcyclohexa-1,3-diene
CID 144598222
2-amino-2-(3,5-difluoro-4-pyridinyl)ethanol;dihydrochloride
CID 162344202
(2R)-2-amino-2-(2,6-difluoro-4-iodophenyl)ethanol
CID 66515682
2-(cyclobuten-1-yl)-2-phenylethanol
CID 71775978
(2S)-2-amino-2-(3,5-difluorophenyl)ethanol
CID 55278901
2-amino-2-(4-fluorophenyl)ethanol
CID 14853201
(2S)-2-amino-2-(4-bromo-2,6-difluorophenyl)ethanol;hydrochloride
CID 171206728
2-(3,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol
CID 163770846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol?
The IUPAC name of (2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol (CID 163870789) is (2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol.
What is the SMILES notation for (2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol?
The canonical SMILES for (2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol is N[C@H](CO)C1=CC(F)=CCC1.
What is the InChIKey of (2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol?
The InChIKey is PKPRZQYQSYWWGU-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12FNO/c9-7-3-1-2-6(4-7)8(10)5-11/h3-4,8,11H,1-2,5,10H2/t8-/m1/s1.
What are the key properties of (2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol?
(2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol has a molecular weight of 157.19 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol is sourced from PubChem (CID 163870789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).