3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol

C12H17F2NO — CID 114934759

IUPAC3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol
SMILESCC(O)C(C)(CN)Cc1c(F)cccc1F
InChIInChI=1S/C12H17F2NO/c1-8(16)12(2,7-15)6-9-10(13)4-3-5-11(9)14/h3-5,8,16H,6-7,15H2,1-2H3
InChIKeyRKXCZKISNAKIMM-UHFFFAOYSA-N
MW229.27 g/mol
LogP1.85
Rot. Bonds4

About 3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol

3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol (PubChem CID 114934759) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol
PubChem CID114934759
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol
SMILESCC(O)C(C)(CN)Cc1c(F)cccc1F
InChIInChI=1S/C12H17F2NO/c1-8(16)12(2,7-15)6-9-10(13)4-3-5-11(9)14/h3-5,8,16H,6-7,15H2,1-2H3
InChIKeyRKXCZKISNAKIMM-UHFFFAOYSA-N
XLogP1.85
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 102863427
1-(2,6-difluorophenyl)-2-phenylpropan-2-ol
CID 114930959
1-(2,6-difluorophenyl)-2,3-dimethylbutan-2-ol
CID 114930978
3-amino-1-(2,6-difluorophenyl)-2,2-dimethylpropan-1-ol
CID 79138972
3-(aminomethyl)-4-(2-chloro-6-fluorophenyl)-3-phenylbutan-2-ol
CID 66431963
methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate
CID 106487932
3-(aminomethyl)-3-methyl-4-(2-methylphenyl)butan-2-ol
CID 65392997
3-(aminomethyl)-4-(2,3-dichlorophenyl)-3-methylbutan-2-ol
CID 107310643
3-(aminomethyl)-4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-ol
CID 65393412
1-(2,6-difluorophenyl)butane-2,3-diol
CID 103452859
4-[(2,6-difluorophenyl)methyl]-2,6-dimethylheptan-4-ol
CID 114931192
1-(2,6-difluorophenyl)-2-(2-fluorophenyl)propan-2-ol
CID 114930965

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol?
The IUPAC name of 3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol (CID 114934759) is 3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol.
What is the SMILES notation for 3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol?
The canonical SMILES for 3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol is CC(O)C(C)(CN)Cc1c(F)cccc1F.
What is the InChIKey of 3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol?
The InChIKey is RKXCZKISNAKIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-8(16)12(2,7-15)6-9-10(13)4-3-5-11(9)14/h3-5,8,16H,6-7,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol?
3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol has a molecular weight of 229.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 114934759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).