bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine

C38H27Cl2F6NO6 — CID 158464520

IUPACbis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine
SMILESC[C@H](N)c1ccccc1.O=C(O)c1cc(Cl)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.O=C(O)c1cc(Cl)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/2C15H8ClF3O3.C8H11N/c2*16-11-6-7(13(20)21)5-10-12(11)8-3-1-2-4-9(8)14(10,22)15(17,18)19;1-7(9)8-5-3-2-4-6-8/h2*1-6,22H,(H,20,21);2-7H,9H2,1H3/t;;7-/m..0/s1
InChIKeyHFOYETZWVUZKQN-FQXSYAGDSA-N
MW778.53 g/mol
LogP9.34
Rot. Bonds3

About bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine

bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine (PubChem CID 158464520) has the molecular formula C38H27Cl2F6NO6 and a molecular weight of 778.53 g/mol. Its IUPAC name is bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine.

Molecular Properties

Compound Namebis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine
PubChem CID158464520
Molecular FormulaC38H27Cl2F6NO6
Molecular Weight778.53 g/mol
Exact Mass777.11
IUPAC Namebis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine
SMILESC[C@H](N)c1ccccc1.O=C(O)c1cc(Cl)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.O=C(O)c1cc(Cl)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/2C15H8ClF3O3.C8H11N/c2*16-11-6-7(13(20)21)5-10-12(11)8-3-1-2-4-9(8)14(10,22)15(17,18)19;1-7(9)8-5-3-2-4-6-8/h2*1-6,22H,(H,20,21);2-7H,9H2,1H3/t;;7-/m..0/s1
InChIKeyHFOYETZWVUZKQN-FQXSYAGDSA-N
XLogP9.34
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.53
LogP ≤ 59.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine?
The IUPAC name of bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine (CID 158464520) is bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine.
What is the SMILES notation for bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine?
The canonical SMILES for bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine is C[C@H](N)c1ccccc1.O=C(O)c1cc(Cl)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.O=C(O)c1cc(Cl)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine?
The InChIKey is HFOYETZWVUZKQN-FQXSYAGDSA-N. The full InChI is InChI=1S/2C15H8ClF3O3.C8H11N/c2*16-11-6-7(13(20)21)5-10-12(11)8-3-1-2-4-9(8)14(10,22)15(17,18)19;1-7(9)8-5-3-2-4-6-8/h2*1-6,22H,(H,20,21);2-7H,9H2,1H3/t;;7-/m..0/s1.
What are the key properties of bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine?
bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine has a molecular weight of 778.53 g/mol, XLogP of 9.34, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloro-9-hydroxy-9-(trifluoromethyl)fluorene-2-carboxylic acid);(1S)-1-phenylethanamine is sourced from PubChem (CID 158464520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).