3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine

C14H19F2N — CID 105409667

IUPAC3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine
SMILESNC1CCCCC(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H19F2N/c15-12-6-11(7-13(16)9-12)5-10-3-1-2-4-14(17)8-10/h6-7,9-10,14H,1-5,8,17H2
InChIKeyMXIQFHVSETYMPQ-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.41
Rot. Bonds2

About 3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine

3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine (PubChem CID 105409667) has the molecular formula C14H19F2N and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine
PubChem CID105409667
Molecular FormulaC14H19F2N
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine
SMILESNC1CCCCC(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H19F2N/c15-12-6-11(7-13(16)9-12)5-10-3-1-2-4-14(17)8-10/h6-7,9-10,14H,1-5,8,17H2
InChIKeyMXIQFHVSETYMPQ-UHFFFAOYSA-N
XLogP3.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine (CID 105409667) is 3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine is NC1CCCCC(Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine?
The InChIKey is MXIQFHVSETYMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N/c15-12-6-11(7-13(16)9-12)5-10-3-1-2-4-14(17)8-10/h6-7,9-10,14H,1-5,8,17H2.
What are the key properties of 3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine?
3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine has a molecular weight of 239.31 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine is sourced from PubChem (CID 105409667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).