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

C16H21ClFN — CID 115400420

IUPAC(1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(Nc2cccc(Cl)c2F)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H21ClFN/c1-15(2)10-7-8-16(3,9-10)14(15)19-12-6-4-5-11(17)13(12)18/h4-6,10,14,19H,7-9H2,1-3H3/t10-,14?,16+/m0/s1
InChIKeyQFBDYAGVRMWEDI-KDLAOUEFSA-N
MW281.80 g/mol
LogP5.11
Rot. Bonds2

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

(1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400420) has the molecular formula C16H21ClFN and a molecular weight of 281.80 g/mol. Its IUPAC name is (1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400420
Molecular FormulaC16H21ClFN
Molecular Weight281.80 g/mol
Exact Mass281.13
IUPAC Name(1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(Nc2cccc(Cl)c2F)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H21ClFN/c1-15(2)10-7-8-16(3,9-10)14(15)19-12-6-4-5-11(17)13(12)18/h4-6,10,14,19H,7-9H2,1-3H3/t10-,14?,16+/m0/s1
InChIKeyQFBDYAGVRMWEDI-KDLAOUEFSA-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 (1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400420) is (1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C(Nc2cccc(Cl)c2F)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of (1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is QFBDYAGVRMWEDI-KDLAOUEFSA-N. The full InChI is InChI=1S/C16H21ClFN/c1-15(2)10-7-8-16(3,9-10)14(15)19-12-6-4-5-11(17)13(12)18/h4-6,10,14,19H,7-9H2,1-3H3/t10-,14?,16+/m0/s1.
What are the key properties of (1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-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 (1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).