6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline

C16H16F3N — CID 167340308

IUPAC6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline
SMILESCC(C)[C@H]1C[C@@H]1c1ccc2cnc(C(F)(F)F)cc2c1
InChIInChI=1S/C16H16F3N/c1-9(2)13-7-14(13)10-3-4-11-8-20-15(16(17,18)19)6-12(11)5-10/h3-6,8-9,13-14H,7H2,1-2H3/t13-,14-/m1/s1
InChIKeyKFOQTJUWRJUFCH-ZIAGYGMSSA-N
MW279.31 g/mol
LogP5.01
Rot. Bonds2

About 6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline

6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline (PubChem CID 167340308) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is 6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline
PubChem CID167340308
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline
SMILESCC(C)[C@H]1C[C@@H]1c1ccc2cnc(C(F)(F)F)cc2c1
InChIInChI=1S/C16H16F3N/c1-9(2)13-7-14(13)10-3-4-11-8-20-15(16(17,18)19)6-12(11)5-10/h3-6,8-9,13-14H,7H2,1-2H3/t13-,14-/m1/s1
InChIKeyKFOQTJUWRJUFCH-ZIAGYGMSSA-N
XLogP5.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.31
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline?
The IUPAC name of 6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline (CID 167340308) is 6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline?
The canonical SMILES for 6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline is CC(C)[C@H]1C[C@@H]1c1ccc2cnc(C(F)(F)F)cc2c1.
What is the InChIKey of 6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline?
The InChIKey is KFOQTJUWRJUFCH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H16F3N/c1-9(2)13-7-14(13)10-3-4-11-8-20-15(16(17,18)19)6-12(11)5-10/h3-6,8-9,13-14H,7H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline?
6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline has a molecular weight of 279.31 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2R)-2-propan-2-ylcyclopropyl]-3-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 167340308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).