CID 172944200

C16H18ClF3N2O3S — CID 172944200

IUPAC—
SMILESCC/C(=N\OC1C=CCCC1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C16H17ClF3NO.HNO2S/c1-2-15(21-22-12-6-4-3-5-7-12)13-10-11(17)8-9-14(13)16(18,19)20;1-4(2)3/h4,6,8-10,12H,2-3,5,7H2,1H3;1H/b21-15+;
InChIKeyHKTKYKQZHMMXHB-NEMIEIFKSA-N
MW410.85 g/mol
LogP5.23
Rot. Bonds4

About CID 172944200

CID 172944200 (PubChem CID 172944200) has the molecular formula C16H18ClF3N2O3S and a molecular weight of 410.85 g/mol.

Molecular Properties

Compound NameCID 172944200
PubChem CID172944200
Molecular FormulaC16H18ClF3N2O3S
Molecular Weight410.85 g/mol
Exact Mass410.07
IUPAC Name—
SMILESCC/C(=N\OC1C=CCCC1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C16H17ClF3NO.HNO2S/c1-2-15(21-22-12-6-4-3-5-7-12)13-10-11(17)8-9-14(13)16(18,19)20;1-4(2)3/h4,6,8-10,12H,2-3,5,7H2,1H3;1H/b21-15+;
InChIKeyHKTKYKQZHMMXHB-NEMIEIFKSA-N
XLogP5.23
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 172959901
CID 172959901
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-cyclopentyloxypropan-1-imine
CID 88957435
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(2-methoxyethoxy)propan-1-imine
CID 88957466
CID 172986959
CID 172986959
CID 172952844
CID 172952844
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine
CID 88957426
N-[(4-bromophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]propan-1-imine
CID 123957835
CID 172952274
CID 172952274
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-cyclohexyloxyethanimine
CID 88957441
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(cyclopentylmethoxy)ethanimine
CID 88957472
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(cyclohexylmethoxy)methanimine
CID 88957494
N-[4-chloro-2-[N-(cyclohexylmethoxy)-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 86604003

Frequently Asked Questions

What is the IUPAC name of CID 172944200?
The IUPAC name of CID 172944200 (CID 172944200) is not available.
What is the SMILES notation for CID 172944200?
The canonical SMILES for CID 172944200 is CC/C(=N\OC1C=CCCC1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O.
What is the InChIKey of CID 172944200?
The InChIKey is HKTKYKQZHMMXHB-NEMIEIFKSA-N. The full InChI is InChI=1S/C16H17ClF3NO.HNO2S/c1-2-15(21-22-12-6-4-3-5-7-12)13-10-11(17)8-9-14(13)16(18,19)20;1-4(2)3/h4,6,8-10,12H,2-3,5,7H2,1H3;1H/b21-15+;.
What are the key properties of CID 172944200?
CID 172944200 has a molecular weight of 410.85 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172944200 is sourced from PubChem (CID 172944200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).