3,6-bis(trifluoromethyl)phenanthren-9-amine

C16H9F6N — CID 630175

IUPAC3,6-bis(trifluoromethyl)phenanthren-9-amine
SMILESNc1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H9F6N/c17-15(18,19)9-2-1-8-5-14(23)11-4-3-10(16(20,21)22)7-13(11)12(8)6-9/h1-7H,23H2
InChIKeyIBNWLWPLDPQQSA-UHFFFAOYSA-N
MW329.24 g/mol
LogP5.61
Rot. Bonds

About 3,6-bis(trifluoromethyl)phenanthren-9-amine

3,6-bis(trifluoromethyl)phenanthren-9-amine (PubChem CID 630175) has the molecular formula C16H9F6N and a molecular weight of 329.24 g/mol. Its IUPAC name is 3,6-bis(trifluoromethyl)phenanthren-9-amine.

Molecular Properties

Compound Name3,6-bis(trifluoromethyl)phenanthren-9-amine
PubChem CID630175
Molecular FormulaC16H9F6N
Molecular Weight329.24 g/mol
Exact Mass329.06
IUPAC Name3,6-bis(trifluoromethyl)phenanthren-9-amine
SMILESNc1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H9F6N/c17-15(18,19)9-2-1-8-5-14(23)11-4-3-10(16(20,21)22)7-13(11)12(8)6-9/h1-7H,23H2
InChIKeyIBNWLWPLDPQQSA-UHFFFAOYSA-N
XLogP5.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.24
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(trifluoromethyl)phenanthren-9-amine?
The IUPAC name of 3,6-bis(trifluoromethyl)phenanthren-9-amine (CID 630175) is 3,6-bis(trifluoromethyl)phenanthren-9-amine.
What is the SMILES notation for 3,6-bis(trifluoromethyl)phenanthren-9-amine?
The canonical SMILES for 3,6-bis(trifluoromethyl)phenanthren-9-amine is Nc1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3,6-bis(trifluoromethyl)phenanthren-9-amine?
The InChIKey is IBNWLWPLDPQQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N/c17-15(18,19)9-2-1-8-5-14(23)11-4-3-10(16(20,21)22)7-13(11)12(8)6-9/h1-7H,23H2.
What are the key properties of 3,6-bis(trifluoromethyl)phenanthren-9-amine?
3,6-bis(trifluoromethyl)phenanthren-9-amine has a molecular weight of 329.24 g/mol, XLogP of 5.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(trifluoromethyl)phenanthren-9-amine is sourced from PubChem (CID 630175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).