2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine

C17H20ClF2N — CID 107475890

IUPAC2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine
SMILESNC(c1cc(F)c(F)cc1Cl)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H20ClF2N/c18-13-7-15(20)14(19)6-12(13)17(21)16-10-2-8-1-9(4-10)5-11(16)3-8/h6-11,16-17H,1-5,21H2
InChIKeyOYGJNVKMIXAILN-UHFFFAOYSA-N
MW311.80 g/mol
LogP4.69
Rot. Bonds2

About 2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine

2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine (PubChem CID 107475890) has the molecular formula C17H20ClF2N and a molecular weight of 311.80 g/mol. Its IUPAC name is 2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine.

Molecular Properties

Compound Name2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine
PubChem CID107475890
Molecular FormulaC17H20ClF2N
Molecular Weight311.80 g/mol
Exact Mass311.13
IUPAC Name2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine
SMILESNC(c1cc(F)c(F)cc1Cl)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H20ClF2N/c18-13-7-15(20)14(19)6-12(13)17(21)16-10-2-8-1-9(4-10)5-11(16)3-8/h6-11,16-17H,1-5,21H2
InChIKeyOYGJNVKMIXAILN-UHFFFAOYSA-N
XLogP4.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine?
The IUPAC name of 2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine (CID 107475890) is 2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine.
What is the SMILES notation for 2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine?
The canonical SMILES for 2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine is NC(c1cc(F)c(F)cc1Cl)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine?
The InChIKey is OYGJNVKMIXAILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N/c18-13-7-15(20)14(19)6-12(13)17(21)16-10-2-8-1-9(4-10)5-11(16)3-8/h6-11,16-17H,1-5,21H2.
What are the key properties of 2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine?
2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine has a molecular weight of 311.80 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-(2-chloro-4,5-difluorophenyl)methanamine is sourced from PubChem (CID 107475890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).