(2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol

C10H16FNO — CID 59105924

IUPAC(2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol
SMILESCC1=CC(F)=C(C[C@H](N)CO)CC1
InChIInChI=1S/C10H16FNO/c1-7-2-3-8(10(11)4-7)5-9(12)6-13/h4,9,13H,2-3,5-6,12H2,1H3/t9-/m0/s1
InChIKeyBYDHJTPQSNHMBD-VIFPVBQESA-N
MW185.24 g/mol
LogP1.66
Rot. Bonds3

About (2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol

(2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol (PubChem CID 59105924) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol
PubChem CID59105924
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name(2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol
SMILESCC1=CC(F)=C(C[C@H](N)CO)CC1
InChIInChI=1S/C10H16FNO/c1-7-2-3-8(10(11)4-7)5-9(12)6-13/h4,9,13H,2-3,5-6,12H2,1H3/t9-/m0/s1
InChIKeyBYDHJTPQSNHMBD-VIFPVBQESA-N
XLogP1.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R,11E)-2-aminotetradeca-11,13-dien-3-ol
CID 14756406
3-Amino-6-ethylidene-1,1,1-trifluoronon-7-en-2-ol
CID 91559581
2-Amino-3-(6-fluorocyclohexa-1,5-dien-1-yl)propan-1-ol
CID 145561468
3-Amino-3-(2,5-difluorocyclohexa-1,3-dien-1-yl)propan-1-ol
CID 155323766
(2S)-2-amino-2-(3-fluorocyclohexa-1,3-dien-1-yl)ethanol
CID 163870789
2-Amino-11,13-tetradecadien-3-ol
CID 72738941
2-Amino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol
CID 88988439
(5Z,7Z)-5-(3-aminopropyl)-4-methylidenenona-5,7-dien-1-ol
CID 89050113
(2S,3R)-2-aminotetradeca-11,13-dien-3-ol
CID 91042029
(1R,2R)-1,2-diamino-3-cyclohexa-1,3-dien-1-ylpropan-1-ol
CID 117790635
[4-(1-Aminopropyl)cyclohexa-1,3-dien-1-yl]methanol
CID 122535947
(1S,2S)-1-amino-1-(5-ethylcyclohexa-2,4-dien-1-yl)propan-2-ol
CID 137495761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol?
The IUPAC name of (2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol (CID 59105924) is (2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol?
The canonical SMILES for (2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol is CC1=CC(F)=C(C[C@H](N)CO)CC1.
What is the InChIKey of (2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol?
The InChIKey is BYDHJTPQSNHMBD-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16FNO/c1-7-2-3-8(10(11)4-7)5-9(12)6-13/h4,9,13H,2-3,5-6,12H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol?
(2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol has a molecular weight of 185.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)propan-1-ol is sourced from PubChem (CID 59105924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).