1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone

C19H18F3NO — CID 163687497

IUPAC1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone
SMILESCc1cccc(C(C)c2ccc(C(=O)C(F)(F)F)cc2)c1/C=C\N
InChIInChI=1S/C19H18F3NO/c1-12-4-3-5-17(16(12)10-11-23)13(2)14-6-8-15(9-7-14)18(24)19(20,21)22/h3-11,13H,23H2,1-2H3/b11-10-
InChIKeyJQCKJBSHAFBNFR-KHPPLWFESA-N
MW333.35 g/mol
LogP4.82
Rot. Bonds4

About 1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone

1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone (PubChem CID 163687497) has the molecular formula C19H18F3NO and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone
PubChem CID163687497
Molecular FormulaC19H18F3NO
Molecular Weight333.35 g/mol
Exact Mass333.13
IUPAC Name1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone
SMILESCc1cccc(C(C)c2ccc(C(=O)C(F)(F)F)cc2)c1/C=C\N
InChIInChI=1S/C19H18F3NO/c1-12-4-3-5-17(16(12)10-11-23)13(2)14-6-8-15(9-7-14)18(24)19(20,21)22/h3-11,13H,23H2,1-2H3/b11-10-
InChIKeyJQCKJBSHAFBNFR-KHPPLWFESA-N
XLogP4.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 46205925
CID 46205925
CID 21995311
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CID 177371058
CID 177371058
CID 11346471
CID 11346471
CID 141803
CID 141803
CID 22572400
CID 22572400
CID 614088
CID 614088
CID 617254
CID 617254
CID 14142162
CID 14142162
CID 43159894
CID 43159894
CID 102098342
CID 102098342
CID 102424275
CID 102424275

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone (CID 163687497) is 1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone is Cc1cccc(C(C)c2ccc(C(=O)C(F)(F)F)cc2)c1/C=C\N.
What is the InChIKey of 1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone?
The InChIKey is JQCKJBSHAFBNFR-KHPPLWFESA-N. The full InChI is InChI=1S/C19H18F3NO/c1-12-4-3-5-17(16(12)10-11-23)13(2)14-6-8-15(9-7-14)18(24)19(20,21)22/h3-11,13H,23H2,1-2H3/b11-10-.
What are the key properties of 1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone?
1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone has a molecular weight of 333.35 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-[(Z)-2-aminoethenyl]-3-methylphenyl]ethyl]phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 163687497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).