6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one

C14H19F2NO — CID 116574127

IUPAC6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one
SMILESCC(N)CCCC(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NO/c1-9(4-3-5-10(2)17)14(18)11-6-7-12(15)13(16)8-11/h6-10H,3-5,17H2,1-2H3
InChIKeyDHZVNMJTSYWYBU-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.30
Rot. Bonds6

About 6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one

6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one (PubChem CID 116574127) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one.

Molecular Properties

Compound Name6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one
PubChem CID116574127
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one
SMILESCC(N)CCCC(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NO/c1-9(4-3-5-10(2)17)14(18)11-6-7-12(15)13(16)8-11/h6-10H,3-5,17H2,1-2H3
InChIKeyDHZVNMJTSYWYBU-UHFFFAOYSA-N
XLogP3.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one
CID 116573820
4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82322868
N-(2-aminopropyl)-3,4-difluorobenzamide
CID 63732931
6-amino-N-(5-chloro-2-fluorophenyl)-2-methylheptanamide
CID 65292812
1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
CID 107996960
1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
CID 116708727
6-amino-N-(4-fluoro-3-methylphenyl)-2-methylheptanamide
CID 65291128
5-amino-N-(3,4-difluorophenyl)hexanamide
CID 82848790
1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901
N-(4-aminopentyl)-2-(3,4-difluorophenyl)acetamide
CID 106122221
3-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 116564462
3-amino-1-(3,4-difluorophenyl)-2-methyl-3-phenylpropan-1-one
CID 116598880

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one?
The IUPAC name of 6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one (CID 116574127) is 6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one.
What is the SMILES notation for 6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one?
The canonical SMILES for 6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one is CC(N)CCCC(C)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one?
The InChIKey is DHZVNMJTSYWYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-9(4-3-5-10(2)17)14(18)11-6-7-12(15)13(16)8-11/h6-10H,3-5,17H2,1-2H3.
What are the key properties of 6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one?
6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one has a molecular weight of 255.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one is sourced from PubChem (CID 116574127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).