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

C18H25ClFN — CID 43781099

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC(NC1CC2CCC1(C)C2(C)C)c1ccc(F)cc1Cl
InChIInChI=1S/C18H25ClFN/c1-11(14-6-5-13(20)10-15(14)19)21-16-9-12-7-8-18(16,4)17(12,2)3/h5-6,10-12,16,21H,7-9H2,1-4H3
InChIKeyLYIIGKXRNFEITG-UHFFFAOYSA-N
MW309.86 g/mol
LogP5.34
Rot. Bonds3

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

N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 43781099) has the molecular formula C18H25ClFN and a molecular weight of 309.86 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID43781099
Molecular FormulaC18H25ClFN
Molecular Weight309.86 g/mol
Exact Mass309.17
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC(NC1CC2CCC1(C)C2(C)C)c1ccc(F)cc1Cl
InChIInChI=1S/C18H25ClFN/c1-11(14-6-5-13(20)10-15(14)19)21-16-9-12-7-8-18(16,4)17(12,2)3/h5-6,10-12,16,21H,7-9H2,1-4H3
InChIKeyLYIIGKXRNFEITG-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.86
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine with MolForge

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Related Compounds

N-(2-bromo-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63421949
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763532
2-[1-[(2,2-dimethylcyclopentyl)amino]ethyl]-5-fluorophenol
CID 79862137
4-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 122034889
2-bromo-5-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 60667301
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 81296909
4-fluoro-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 892493
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-methylpiperidin-3-amine
CID 61210865
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine
CID 63477411
N-[2-(4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 74070093
1,7,7-trimethyl-N-(2-propan-2-ylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 63419456
N-(5-chloro-2-methylphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63420128

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (CID 43781099) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is CC(NC1CC2CCC1(C)C2(C)C)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is LYIIGKXRNFEITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN/c1-11(14-6-5-13(20)10-15(14)19)21-16-9-12-7-8-18(16,4)17(12,2)3/h5-6,10-12,16,21H,7-9H2,1-4H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 309.86 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 43781099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).