CID 123691657

C18H16F6N2O3S — CID 123691657

IUPAC—
SMILESC/C(=N/OCc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C18H15F6NO.HNO2S/c1-11-3-8-15(16(9-11)18(22,23)24)12(2)25-26-10-13-4-6-14(7-5-13)17(19,20)21;1-4(2)3/h3-9H,10H2,1-2H3;1H/b25-12-;
InChIKeyHTHHWAPSHLPXBV-IPVYGFMGSA-N
MW454.39 g/mol
LogP5.60
Rot. Bonds4

About CID 123691657

CID 123691657 (PubChem CID 123691657) has the molecular formula C18H16F6N2O3S and a molecular weight of 454.39 g/mol.

Molecular Properties

Compound NameCID 123691657
PubChem CID123691657
Molecular FormulaC18H16F6N2O3S
Molecular Weight454.39 g/mol
Exact Mass454.08
IUPAC Name—
SMILESC/C(=N/OCc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C18H15F6NO.HNO2S/c1-11-3-8-15(16(9-11)18(22,23)24)12(2)25-26-10-13-4-6-14(7-5-13)17(19,20)21;1-4(2)3/h3-9H,10H2,1-2H3;1H/b25-12-;
InChIKeyHTHHWAPSHLPXBV-IPVYGFMGSA-N
XLogP5.60
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine
CID 59021079
(E)-N-[(4-chlorophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]ethanimine
CID 88957258
CID 172942148
CID 172942148
N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205663
(E)-1-(3-ethylphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 22968889
(Z)-N-(4-chlorophenoxy)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethanimine
CID 123518622
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-nitrophenyl)methoxy]ethanimine
CID 59021225
N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide
CID 137298514
(Z)-1-[5-(3-methoxyphenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 42796548
2,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-3-imine
CID 145436363
methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate
CID 139659808
2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid
CID 57413660

Frequently Asked Questions

What is the IUPAC name of CID 123691657?
The IUPAC name of CID 123691657 (CID 123691657) is not available.
What is the SMILES notation for CID 123691657?
The canonical SMILES for CID 123691657 is C/C(=N/OCc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1C(F)(F)F.N=S(=O)=O.
What is the InChIKey of CID 123691657?
The InChIKey is HTHHWAPSHLPXBV-IPVYGFMGSA-N. The full InChI is InChI=1S/C18H15F6NO.HNO2S/c1-11-3-8-15(16(9-11)18(22,23)24)12(2)25-26-10-13-4-6-14(7-5-13)17(19,20)21;1-4(2)3/h3-9H,10H2,1-2H3;1H/b25-12-;.
What are the key properties of CID 123691657?
CID 123691657 has a molecular weight of 454.39 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123691657 is sourced from PubChem (CID 123691657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).