3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride

C16H11ClF6NO2- — CID 157401586

IUPAC3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride
SMILESNC(=O)c1cccc(C(F)(F)F)c1.O=Cc1cccc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C8H6F3NO.C8H5F3O.ClH/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;9-8(10,11)7-3-1-2-6(4-7)5-12;/h1-4H,(H2,12,13);1-5H;1H/p-1
InChIKeyRLMSIWWWGKANCQ-UHFFFAOYSA-M
MW398.71 g/mol
LogP1.33
Rot. Bonds2

About 3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride

3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride (PubChem CID 157401586) has the molecular formula C16H11ClF6NO2- and a molecular weight of 398.71 g/mol. Its IUPAC name is 3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride.

Molecular Properties

Compound Name3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride
PubChem CID157401586
Molecular FormulaC16H11ClF6NO2-
Molecular Weight398.71 g/mol
Exact Mass398.04
IUPAC Name3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride
SMILESNC(=O)c1cccc(C(F)(F)F)c1.O=Cc1cccc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C8H6F3NO.C8H5F3O.ClH/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;9-8(10,11)7-3-1-2-6(4-7)5-12;/h1-4H,(H2,12,13);1-5H;1H/p-1
InChIKeyRLMSIWWWGKANCQ-UHFFFAOYSA-M
XLogP1.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067
pent-1-ene;3-(trifluoromethyl)benzamide
CID 174337968
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
3-N-[4-(trifluoromethyl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 90303181
2-[3-(trifluoromethyl)phenyl]prop-2-enal
CID 117266827
(Z)-3-amino-1,3-bis[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 177472811
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
3-(1,1,2,2-tetrafluoroethyl)benzaldehyde
CID 84722173
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzamide
CID 111121610
3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide
CID 68969983

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride?
The IUPAC name of 3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride (CID 157401586) is 3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride.
What is the SMILES notation for 3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride?
The canonical SMILES for 3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride is NC(=O)c1cccc(C(F)(F)F)c1.O=Cc1cccc(C(F)(F)F)c1.[Cl-].
What is the InChIKey of 3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride?
The InChIKey is RLMSIWWWGKANCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6F3NO.C8H5F3O.ClH/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;9-8(10,11)7-3-1-2-6(4-7)5-12;/h1-4H,(H2,12,13);1-5H;1H/p-1.
What are the key properties of 3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride?
3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride has a molecular weight of 398.71 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride is sourced from PubChem (CID 157401586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).