N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine

C17H27F2N — CID 166669730

IUPACN-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine
SMILESC=C(NC(CC)CC(C)C)C1=CC(CC(F)F)=CCC1
InChIInChI=1S/C17H27F2N/c1-5-16(9-12(2)3)20-13(4)15-8-6-7-14(10-15)11-17(18)19/h7,10,12,16-17,20H,4-6,8-9,11H2,1-3H3
InChIKeyHVBMKVSRDLKLLB-UHFFFAOYSA-N
MW283.41 g/mol
LogP5.22
Rot. Bonds8

About N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine

N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine (PubChem CID 166669730) has the molecular formula C17H27F2N and a molecular weight of 283.41 g/mol. Its IUPAC name is N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine.

Molecular Properties

Compound NameN-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine
PubChem CID166669730
Molecular FormulaC17H27F2N
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC NameN-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine
SMILESC=C(NC(CC)CC(C)C)C1=CC(CC(F)F)=CCC1
InChIInChI=1S/C17H27F2N/c1-5-16(9-12(2)3)20-13(4)15-8-6-7-14(10-15)11-17(18)19/h7,10,12,16-17,20H,4-6,8-9,11H2,1-3H3
InChIKeyHVBMKVSRDLKLLB-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.41
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine?
The IUPAC name of N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine (CID 166669730) is N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine.
What is the SMILES notation for N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine?
The canonical SMILES for N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine is C=C(NC(CC)CC(C)C)C1=CC(CC(F)F)=CCC1.
What is the InChIKey of N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine?
The InChIKey is HVBMKVSRDLKLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N/c1-5-16(9-12(2)3)20-13(4)15-8-6-7-14(10-15)11-17(18)19/h7,10,12,16-17,20H,4-6,8-9,11H2,1-3H3.
What are the key properties of N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine?
N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine has a molecular weight of 283.41 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine is sourced from PubChem (CID 166669730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).