ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine

C25H36FNO — CID 169128211

IUPACethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
SMILESCC.CC(C)CCNC1CCCc2cc(OCc3ccccc3)cc(F)c2C1
InChIInChI=1S/C23H30FNO.C2H6/c1-17(2)11-12-25-20-10-6-9-19-13-21(15-23(24)22(19)14-20)26-16-18-7-4-3-5-8-18;1-2/h3-5,7-8,13,15,17,20,25H,6,9-12,14,16H2,1-2H3;1-2H3
InChIKeyRXLQJEVCZRSILG-UHFFFAOYSA-N
MW385.57 g/mol
LogP6.31
Rot. Bonds7

About ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine

ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine (PubChem CID 169128211) has the molecular formula C25H36FNO and a molecular weight of 385.57 g/mol. Its IUPAC name is ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine.

Molecular Properties

Compound Nameethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
PubChem CID169128211
Molecular FormulaC25H36FNO
Molecular Weight385.57 g/mol
Exact Mass385.28
IUPAC Nameethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
SMILESCC.CC(C)CCNC1CCCc2cc(OCc3ccccc3)cc(F)c2C1
InChIInChI=1S/C23H30FNO.C2H6/c1-17(2)11-12-25-20-10-6-9-19-13-21(15-23(24)22(19)14-20)26-16-18-7-4-3-5-8-18;1-2/h3-5,7-8,13,15,17,20,25H,6,9-12,14,16H2,1-2H3;1-2H3
InChIKeyRXLQJEVCZRSILG-UHFFFAOYSA-N
XLogP6.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
The IUPAC name of ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine (CID 169128211) is ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine.
What is the SMILES notation for ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
The canonical SMILES for ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine is CC.CC(C)CCNC1CCCc2cc(OCc3ccccc3)cc(F)c2C1.
What is the InChIKey of ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
The InChIKey is RXLQJEVCZRSILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO.C2H6/c1-17(2)11-12-25-20-10-6-9-19-13-21(15-23(24)22(19)14-20)26-16-18-7-4-3-5-8-18;1-2/h3-5,7-8,13,15,17,20,25H,6,9-12,14,16H2,1-2H3;1-2H3.
What are the key properties of ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine has a molecular weight of 385.57 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-fluoro-N-(3-methylbutyl)-2-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine is sourced from PubChem (CID 169128211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).