1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine

C15H21ClFN — CID 81051231

IUPAC1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESCNC1CC(C)(C)CCc2c(Cl)cc(F)c(C)c21
InChIInChI=1S/C15H21ClFN/c1-9-12(17)7-11(16)10-5-6-15(2,3)8-13(18-4)14(9)10/h7,13,18H,5-6,8H2,1-4H3
InChIKeyBTUPJKIXFFOBKV-UHFFFAOYSA-N
MW269.79 g/mol
LogP4.41
Rot. Bonds1

About 1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine

1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine (PubChem CID 81051231) has the molecular formula C15H21ClFN and a molecular weight of 269.79 g/mol. Its IUPAC name is 1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine.

Molecular Properties

Compound Name1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
PubChem CID81051231
Molecular FormulaC15H21ClFN
Molecular Weight269.79 g/mol
Exact Mass269.13
IUPAC Name1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESCNC1CC(C)(C)CCc2c(Cl)cc(F)c(C)c21
InChIInChI=1S/C15H21ClFN/c1-9-12(17)7-11(16)10-5-6-15(2,3)8-13(18-4)14(9)10/h7,13,18H,5-6,8H2,1-4H3
InChIKeyBTUPJKIXFFOBKV-UHFFFAOYSA-N
XLogP4.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The IUPAC name of 1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine (CID 81051231) is 1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine.
What is the SMILES notation for 1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The canonical SMILES for 1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine is CNC1CC(C)(C)CCc2c(Cl)cc(F)c(C)c21.
What is the InChIKey of 1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The InChIKey is BTUPJKIXFFOBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN/c1-9-12(17)7-11(16)10-5-6-15(2,3)8-13(18-4)14(9)10/h7,13,18H,5-6,8H2,1-4H3.
What are the key properties of 1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine has a molecular weight of 269.79 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine is sourced from PubChem (CID 81051231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).