2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol

C14H19F2NO — CID 67918326

IUPAC2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol
SMILESC=CC(C)C(F)(F)C(O)C(C)c1ccccc1N
InChIInChI=1S/C14H19F2NO/c1-4-9(2)14(15,16)13(18)10(3)11-7-5-6-8-12(11)17/h4-10,13,18H,1,17H2,2-3H3
InChIKeyJYBPNTLLUGNLGT-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.19
Rot. Bonds5

About 2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol

2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol (PubChem CID 67918326) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol.

Molecular Properties

Compound Name2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol
PubChem CID67918326
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol
SMILESC=CC(C)C(F)(F)C(O)C(C)c1ccccc1N
InChIInChI=1S/C14H19F2NO/c1-4-9(2)14(15,16)13(18)10(3)11-7-5-6-8-12(11)17/h4-10,13,18H,1,17H2,2-3H3
InChIKeyJYBPNTLLUGNLGT-UHFFFAOYSA-N
XLogP3.19
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(2R,3R)-2-(2-aminophenyl)-3-methylpent-4-en-2-ol
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(1S,2S)-1,2-bis(2-aminophenyl)ethane-1,2-diol
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1-(2-aminophenyl)-2-methylpropan-1-ol
CID 64834180
(1S,2S)-1-(2-aminophenyl)propane-1,2-diol
CID 54485712
3-(2-aminophenyl)-2,2-difluorobutanal
CID 173286088
1-(2-aminophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
CID 66274762
(2S,3R)-3-(2-fluorophenyl)pent-4-en-2-ol
CID 134968528
2-(1-amino-2,2,2-trifluoroethyl)aniline
CID 55273211

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol?
The IUPAC name of 2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol (CID 67918326) is 2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol.
What is the SMILES notation for 2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol?
The canonical SMILES for 2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol is C=CC(C)C(F)(F)C(O)C(C)c1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol?
The InChIKey is JYBPNTLLUGNLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-4-9(2)14(15,16)13(18)10(3)11-7-5-6-8-12(11)17/h4-10,13,18H,1,17H2,2-3H3.
What are the key properties of 2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol?
2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol has a molecular weight of 255.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-4,4-difluoro-5-methylhept-6-en-3-ol is sourced from PubChem (CID 67918326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).