2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium

C21H15ClF2NOTi- — CID 174393948

IUPAC2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium
SMILESCc1ccc(CN(C(=O)c2ccccc2Cl)c2ccc(F)[c-]c2F)cc1.[Ti]
InChIInChI=1S/C21H15ClF2NO.Ti/c1-14-6-8-15(9-7-14)13-25(20-11-10-16(23)12-19(20)24)21(26)17-4-2-3-5-18(17)22;/h2-11H,13H2,1H3;/q-1;
InChIKeyHOLXITWJOXOLRL-UHFFFAOYSA-N
MW418.67 g/mol
LogP5.57
Rot. Bonds4

About 2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium

2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium (PubChem CID 174393948) has the molecular formula C21H15ClF2NOTi- and a molecular weight of 418.67 g/mol. Its IUPAC name is 2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium.

Molecular Properties

Compound Name2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium
PubChem CID174393948
Molecular FormulaC21H15ClF2NOTi-
Molecular Weight418.67 g/mol
Exact Mass418.03
IUPAC Name2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium
SMILESCc1ccc(CN(C(=O)c2ccccc2Cl)c2ccc(F)[c-]c2F)cc1.[Ti]
InChIInChI=1S/C21H15ClF2NO.Ti/c1-14-6-8-15(9-7-14)13-25(20-11-10-16(23)12-19(20)24)21(26)17-4-2-3-5-18(17)22;/h2-11H,13H2,1H3;/q-1;
InChIKeyHOLXITWJOXOLRL-UHFFFAOYSA-N
XLogP5.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4297414
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CID 3628765
2-chloro-N-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 39443965
N-(4-butylphenyl)-2-chloro-N-(4-methylphenyl)sulfonylbenzamide
CID 19210695
N-[(4-methylphenyl)methyl]-N-prop-2-ynyl-2-(trifluoromethyl)benzamide
CID 52764442
N-[(4-methylphenyl)methyl]-N-phenylacetamide
CID 10995887
bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+)
CID 172815066
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 1057301
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
CID 28798661
2,3-dichloro-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 112792625
N-[(4-chlorophenyl)methyl]-N,2-dimethylbenzamide
CID 43908097
2-bromo-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 28799501

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium?
The IUPAC name of 2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium (CID 174393948) is 2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium.
What is the SMILES notation for 2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium?
The canonical SMILES for 2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium is Cc1ccc(CN(C(=O)c2ccccc2Cl)c2ccc(F)[c-]c2F)cc1.[Ti].
What is the InChIKey of 2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium?
The InChIKey is HOLXITWJOXOLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2NO.Ti/c1-14-6-8-15(9-7-14)13-25(20-11-10-16(23)12-19(20)24)21(26)17-4-2-3-5-18(17)22;/h2-11H,13H2,1H3;/q-1;.
What are the key properties of 2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium?
2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium has a molecular weight of 418.67 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-[(4-methylphenyl)methyl]benzamide;titanium is sourced from PubChem (CID 174393948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).