3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one

C14H25F2NO — CID 114225592

IUPAC3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one
SMILESCC(C)CC(CN)C(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H25F2NO/c1-10(2)6-12(9-17)13(18)7-11-4-3-5-14(15,16)8-11/h10-12H,3-9,17H2,1-2H3
InChIKeyYGJACBKVQHOCPI-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.39
Rot. Bonds6

About 3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one

3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one (PubChem CID 114225592) has the molecular formula C14H25F2NO and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one
PubChem CID114225592
Molecular FormulaC14H25F2NO
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one
SMILESCC(C)CC(CN)C(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H25F2NO/c1-10(2)6-12(9-17)13(18)7-11-4-3-5-14(15,16)8-11/h10-12H,3-9,17H2,1-2H3
InChIKeyYGJACBKVQHOCPI-UHFFFAOYSA-N
XLogP3.39
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one (CID 114225592) is 3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one is CC(C)CC(CN)C(=O)CC1CCCC(F)(F)C1.
What is the InChIKey of 3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one?
The InChIKey is YGJACBKVQHOCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO/c1-10(2)6-12(9-17)13(18)7-11-4-3-5-14(15,16)8-11/h10-12H,3-9,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one?
3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one has a molecular weight of 261.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one is sourced from PubChem (CID 114225592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).