1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol

C12H18FNO2 — CID 23198149

IUPAC1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol
SMILESCC(CO)C(C)C(N)(O)c1cccc(F)c1
InChIInChI=1S/C12H18FNO2/c1-8(7-15)9(2)12(14,16)10-4-3-5-11(13)6-10/h3-6,8-9,15-16H,7,14H2,1-2H3
InChIKeyWIDQQUUINNSJKE-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.19
Rot. Bonds4

About 1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol

1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol (PubChem CID 23198149) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol.

Molecular Properties

Compound Name1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol
PubChem CID23198149
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol
SMILESCC(CO)C(C)C(N)(O)c1cccc(F)c1
InChIInChI=1S/C12H18FNO2/c1-8(7-15)9(2)12(14,16)10-4-3-5-11(13)6-10/h3-6,8-9,15-16H,7,14H2,1-2H3
InChIKeyWIDQQUUINNSJKE-UHFFFAOYSA-N
XLogP1.19
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 79450508
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CID 105486320
1-bromo-1-(3-fluorophenyl)ethanol
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1,1-difluoro-1-(3-fluorophenyl)propan-2-amine
CID 83855474
2-(3-fluorophenyl)-1-(propan-2-ylamino)propan-2-ol
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(2S)-2-(3-fluorophenyl)pentan-2-ol
CID 93299056
3-(3-fluorophenyl)-5-methylheptan-3-ol
CID 114872328
2-(3-fluorophenyl)-4-methylheptan-2-ol
CID 65145180
CID 59612023
CID 59612023
2-(3-fluorophenyl)-2-hydroxypropanamide
CID 62213418
2-[[[2-(3-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutan-1-ol
CID 115252294

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol?
The IUPAC name of 1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol (CID 23198149) is 1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol.
What is the SMILES notation for 1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol?
The canonical SMILES for 1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol is CC(CO)C(C)C(N)(O)c1cccc(F)c1.
What is the InChIKey of 1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol?
The InChIKey is WIDQQUUINNSJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-8(7-15)9(2)12(14,16)10-4-3-5-11(13)6-10/h3-6,8-9,15-16H,7,14H2,1-2H3.
What are the key properties of 1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol?
1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol has a molecular weight of 227.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(3-fluorophenyl)-2,3-dimethylbutane-1,4-diol is sourced from PubChem (CID 23198149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).