2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid

C13H23F2NO2 — CID 114226085

IUPAC2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN)(CC1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C13H23F2NO2/c1-9(2)12(8-16,11(17)18)6-10-4-3-5-13(14,15)7-10/h9-10H,3-8,16H2,1-2H3,(H,17,18)
InChIKeyWDHYPNJNNMFLLT-UHFFFAOYSA-N
MW263.33 g/mol
LogP2.89
Rot. Bonds5

About 2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid

2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid (PubChem CID 114226085) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid
PubChem CID114226085
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN)(CC1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C13H23F2NO2/c1-9(2)12(8-16,11(17)18)6-10-4-3-5-13(14,15)7-10/h9-10H,3-8,16H2,1-2H3,(H,17,18)
InChIKeyWDHYPNJNNMFLLT-UHFFFAOYSA-N
XLogP2.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol
CID 114224520
2-amino-4-(3,3-difluorocyclohexyl)butanoic acid
CID 164530886
methyl 2-(aminomethyl)-2-cyclopropyl-3-(3,3-difluorocyclopentyl)propanoate
CID 114226089
(3R)-1,1-difluoro-3-(2-methylpropyl)cyclohexane
CID 121406277
3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid
CID 84738712
ethyl 2-amino-3-[(3,3-difluorocyclohexyl)methylsulfanyl]propanoate
CID 114224116
4-[(3,3-difluorocyclohexyl)methyl]-4-fluoro-5-methoxypentan-1-amine
CID 114225527
2-[(3,3-difluorocyclohexyl)methoxy]-2-ethylbutan-1-amine
CID 114223589
4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid
CID 114223642
3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid
CID 123297799
1-(3,3-difluorocyclohexyl)-2-methylheptan-2-ol
CID 114224511
3-(2-chlorobutyl)-1,1-difluorocyclohexane
CID 126974576

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid (CID 114226085) is 2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid is CC(C)C(CN)(CC1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid?
The InChIKey is WDHYPNJNNMFLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-9(2)12(8-16,11(17)18)6-10-4-3-5-13(14,15)7-10/h9-10H,3-8,16H2,1-2H3,(H,17,18).
What are the key properties of 2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid?
2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid has a molecular weight of 263.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 114226085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).