(3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane

C16H21Cl — CID 135198440

IUPAC(3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane
SMILESCC(C)C12CCC(C1)[C@@H](c1ccccc1Cl)C2
InChIInChI=1S/C16H21Cl/c1-11(2)16-8-7-12(9-16)14(10-16)13-5-3-4-6-15(13)17/h3-6,11-12,14H,7-10H2,1-2H3/t12?,14-,16?/m0/s1
InChIKeyNFWYLEMRDGIIFX-UGWHAMFMSA-N
MW248.80 g/mol
LogP5.27
Rot. Bonds2

About (3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane

(3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane (PubChem CID 135198440) has the molecular formula C16H21Cl and a molecular weight of 248.80 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane
PubChem CID135198440
Molecular FormulaC16H21Cl
Molecular Weight248.80 g/mol
Exact Mass248.13
IUPAC Name(3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane
SMILESCC(C)C12CCC(C1)[C@@H](c1ccccc1Cl)C2
InChIInChI=1S/C16H21Cl/c1-11(2)16-8-7-12(9-16)14(10-16)13-5-3-4-6-15(13)17/h3-6,11-12,14H,7-10H2,1-2H3/t12?,14-,16?/m0/s1
InChIKeyNFWYLEMRDGIIFX-UGWHAMFMSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.80
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane?
The IUPAC name of (3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane (CID 135198440) is (3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane?
The canonical SMILES for (3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane is CC(C)C12CCC(C1)[C@@H](c1ccccc1Cl)C2.
What is the InChIKey of (3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane?
The InChIKey is NFWYLEMRDGIIFX-UGWHAMFMSA-N. The full InChI is InChI=1S/C16H21Cl/c1-11(2)16-8-7-12(9-16)14(10-16)13-5-3-4-6-15(13)17/h3-6,11-12,14H,7-10H2,1-2H3/t12?,14-,16?/m0/s1.
What are the key properties of (3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane?
(3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane has a molecular weight of 248.80 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)-1-propan-2-ylbicyclo[2.2.1]heptane is sourced from PubChem (CID 135198440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).