CID 172959901

C15H18ClF3N2O3S — CID 172959901

IUPAC—
SMILESCC/C(=N\OC1CCCC1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C15H17ClF3NO.HNO2S/c1-2-14(20-21-11-5-3-4-6-11)12-9-10(16)7-8-13(12)15(17,18)19;1-4(2)3/h7-9,11H,2-6H2,1H3;1H/b20-14+;
InChIKeyRVVZGBMVQZAOFY-RANVTSCRSA-N
MW398.83 g/mol
LogP5.06
Rot. Bonds4

About CID 172959901

CID 172959901 (PubChem CID 172959901) has the molecular formula C15H18ClF3N2O3S and a molecular weight of 398.83 g/mol.

Molecular Properties

Compound NameCID 172959901
PubChem CID172959901
Molecular FormulaC15H18ClF3N2O3S
Molecular Weight398.83 g/mol
Exact Mass398.07
IUPAC Name—
SMILESCC/C(=N\OC1CCCC1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C15H17ClF3NO.HNO2S/c1-2-14(20-21-11-5-3-4-6-11)12-9-10(16)7-8-13(12)15(17,18)19;1-4(2)3/h7-9,11H,2-6H2,1H3;1H/b20-14+;
InChIKeyRVVZGBMVQZAOFY-RANVTSCRSA-N
XLogP5.06
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.83
LogP ≤ 55.06
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-[5-chloro-2-(trifluoromethyl)phenyl]-N-cyclopentyloxypropan-1-imine
CID 88957435
CID 172944200
CID 172944200
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-cyclohexyloxyethanimine
CID 88957441
CID 172986959
CID 172986959
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(2-methoxyethoxy)propan-1-imine
CID 88957466
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-cyclopentyloxy-1-phenylmethanimine
CID 88957442
CID 172952844
CID 172952844
1-[5-chloro-2-(trifluoromethyl)phenyl]-N-cyclohexyloxy-1-phenylmethanimine
CID 123590469
CID 172952274
CID 172952274
N-[4-chloro-2-(N-cyclohexyloxy-C-propylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91245439
(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

Frequently Asked Questions

What is the IUPAC name of CID 172959901?
The IUPAC name of CID 172959901 (CID 172959901) is not available.
What is the SMILES notation for CID 172959901?
The canonical SMILES for CID 172959901 is CC/C(=N\OC1CCCC1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O.
What is the InChIKey of CID 172959901?
The InChIKey is RVVZGBMVQZAOFY-RANVTSCRSA-N. The full InChI is InChI=1S/C15H17ClF3NO.HNO2S/c1-2-14(20-21-11-5-3-4-6-11)12-9-10(16)7-8-13(12)15(17,18)19;1-4(2)3/h7-9,11H,2-6H2,1H3;1H/b20-14+;.
What are the key properties of CID 172959901?
CID 172959901 has a molecular weight of 398.83 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172959901 is sourced from PubChem (CID 172959901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).