4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine

C24H24F3NO3 — CID 142535512

IUPAC4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine
SMILESCNC.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H17F3O3.C2H7N/c1-13-11-16(21(26)27)5-9-18(13)15-6-10-20(28-2)19(12-15)14-3-7-17(8-4-14)22(23,24)25;1-3-2/h3-12H,1-2H3,(H,26,27);3H,1-2H3
InChIKeyIKEFSAPRVPCCBD-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.89
Rot. Bonds4

About 4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine

4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine (PubChem CID 142535512) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine.

Molecular Properties

Compound Name4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine
PubChem CID142535512
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine
SMILESCNC.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H17F3O3.C2H7N/c1-13-11-16(21(26)27)5-9-18(13)15-6-10-20(28-2)19(12-15)14-3-7-17(8-4-14)22(23,24)25;1-3-2/h3-12H,1-2H3,(H,26,27);3H,1-2H3
InChIKeyIKEFSAPRVPCCBD-UHFFFAOYSA-N
XLogP5.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine?
The IUPAC name of 4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine (CID 142535512) is 4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine.
What is the SMILES notation for 4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine?
The canonical SMILES for 4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine is CNC.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine?
The InChIKey is IKEFSAPRVPCCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O3.C2H7N/c1-13-11-16(21(26)27)5-9-18(13)15-6-10-20(28-2)19(12-15)14-3-7-17(8-4-14)22(23,24)25;1-3-2/h3-12H,1-2H3,(H,26,27);3H,1-2H3.
What are the key properties of 4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine?
4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine has a molecular weight of 431.45 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine is sourced from PubChem (CID 142535512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).