N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

C16H21ClFN — CID 63422078

IUPACN-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C2CCC1(C)C(Nc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C16H21ClFN/c1-15(2)10-6-7-16(15,3)14(8-10)19-11-4-5-13(18)12(17)9-11/h4-5,9-10,14,19H,6-8H2,1-3H3
InChIKeyHQNVEOYWMVOUPL-UHFFFAOYSA-N
MW281.80 g/mol
LogP5.11
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 63422078) has the molecular formula C16H21ClFN and a molecular weight of 281.80 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID63422078
Molecular FormulaC16H21ClFN
Molecular Weight281.80 g/mol
Exact Mass281.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C2CCC1(C)C(Nc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C16H21ClFN/c1-15(2)10-6-7-16(15,3)14(8-10)19-11-4-5-13(18)12(17)9-11/h4-5,9-10,14,19H,6-8H2,1-3H3
InChIKeyHQNVEOYWMVOUPL-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.80
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (CID 63422078) is N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C2CCC1(C)C(Nc1ccc(F)c(Cl)c1)C2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is HQNVEOYWMVOUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN/c1-15(2)10-6-7-16(15,3)14(8-10)19-11-4-5-13(18)12(17)9-11/h4-5,9-10,14,19H,6-8H2,1-3H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 281.80 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 63422078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).